The group of the numerical study of nanoobjects and nanostructured systems
Head of the group — Mikhail Andreevich Voznesenskiy, PhD, Associate Professor,
Head of the Master's program at St. Petersburg State University "Digital Technologies in Chemistry" in the field of applied informatics,
office 2124
e-mail: This email address is being protected from spambots. You need JavaScript enabled to view it., phone: 7 (812) 363-60-00 ext. 9804
WoSResearcherID C-7411-2013, Scopus Author ID: 35231493100
Research area
Solid state calculations
Problems to be solved:
Determination of positions of oxygen vacancies and dopants in crystalline semiconductors and dielectrics.
Calculation of band structure and density of semiconductors and dielectrics.
Resultsapplication:
Determination of luminescence quenching concentrations.
Estimation of possible photocatalytic activity of materials.
Development of recommendations for targeted exclusion of nanoparticle spectra.
Calculations of magnetic properties of nanoparticles
Problems to be solved:
Modeling ZFC-FC curves of superparamagnetic nanoparticles.
Determination of parameters of nanoobjects that have a pronounced effect on magnetic properties.
Results application:
Description and prediction of results of real experiments.
Development of recommendations on the composition and parameters of components in materials of complex structure.
Modeling of nanoparticle growth processes
Problems to be solved:
Establishing parameters governing the formation of the process of nanoparticle formation under various conditions.
Development of approaches to description of the processes of nanoparticle formation and prediction of the obtained shapes and sizes of synthesis products.
Results application:
Determination of the synthesis parameters for semiconductor and dielectric nanoparticles with given sizes and shapes.
Study of the interaction of the surface of nanoparticles with natural molecules
Problems to be solved:
Development of a calculation procedure that ensures rapid and maximally correct determination of interaction energies.
Description of interactions of reaction medium components with forming nanoparticles.
Prediction of the activity of nano-objects when interacting with molecules of various natures.
Results application:
Screening of sorbents of various natures for the inclusion of materials with broad advantages for the isolation of specific analytes.
Evaluation of the antibacterial activity of photocatalysts.
Prediction of the distribution of the inorganic component in the distribution of hybrid materials.
Developing recommendations for the targeted exclusion of nanoparticle shapes to enhance photocatalytic activity.
Study of the properties of polymer systems and polymer composites
Problems to be solved:
Development of coarse-grained models for an abbreviated description of the properties of polymer systems.
Numerical study of the properties of polymer solutions.
Modeling the behavior of polymer-inorganic composites.
Results Application:
Prediction of the structure of polymer systems to obtain specified properties.
Part of the research is held in cooperation with the group on the synthesis and study of nanoparticles and nanostructured materials. Additional information can be found on the website nanolabspb.ru
Research projects
RFBR grant 20-03-00762 Development of approaches to computer modeling of nanoparticle growth processes from solutions: theoretical and experimental study based on tin dioxide - a material with photocatalytic activity.
A project to solve a fundamental problem - to construct descriptions of nanoparticle growth processes and the manifestation of the main factors that specifically affect their size and morphology. The project objectives include conducting chemical experiments to obtain tin dioxide nanoparticles by the hydrothermal method; characterization of particle flows (size, shape, structure), study of their optical and photocatalytic properties; establishment of the relationship between these particles and the synthesis compounds; methods for developing a stochastic description of nanoparticle growth processes by the orientational attachment mechanism; development of models describing the interaction of nanoparticles in solution; modeling of nanoparticle growth processes under conditions selected for chemical experiments; comparison of the results of counting and chemical experiments; verification of the developed models. The relevance of the project is associated with the development of approaches to predicting the synthesis conditions necessary to obtain nanoparticles with given principles, and with the study of the processes of synthesis of nanoparticles with photocatalytic activity, which can be used to develop cyclic methods for wastewater treatment.
RSF Grant 23-23-00408 Directed design of highly efficient tin dioxide-based photocatalysts for wastewater treatment by controlling orientational addition processes.
The project is aimed at developing an approach to the synthesis of highly efficient photocatalysts based on tin dioxide nanoparticles, in particular for wastewater treatment from various organic pollutants. To synthesize nanoparticles under hydrothermal conditions, the process of oriented addition of primary blocks with different structural parameters and surface compositions obtained by the deposition method will be initiated. As a result, nanoparticles will be obtained that differ in their morphological and structural parameters, have a different number of defects, including oxygen vacancies, and, as a result, have different photocatalytic activity. The resulting nanoparticles will be characterized by a wide range of physicochemical methods, and their photocatalytic activity for the decomposition of organic dyes and antibiotics will be studied. The scientific problem, which the presented project is aimed at solving, is related to the clarification of the key features of the process of oriented addition, the development of algorithms for obtaining nanoparticles with specified morphological and structural properties, and the identification of the relationship between the photocatalytic activity of nanoparticles against pollutants of various natures and the features of their structure. The relevance of the project is associated with the need to create domestic systems for the effective purification of wastewater from organic compounds, such as dyes and antibiotics. The scientific novelty of the proposed project lies in the ability to regulate the parameters, including the number of defects and oxygen vacancies, of tin dioxide nanoparticles during their growth by the mechanism of oriented addition, as well as in a thorough study of the relationship between the parameters and properties of nanoparticles, which will allow us to look at existing nanomaterials from a new perspective and open up opportunities to improve their properties.
Information for students
The group invites students to complete coursework in physical chemistry, as well as bachelor's and master's theses.
There are many interesting problems in chemistry related to numerical methods and programming. Computer modeling has long been considered a reliable tool for research, and computer calculations have become an integral part of scientific work.
Depending on the area of your scientific interests, you can learn to carry out quantum-chemical calculations of solids, program in C++ and/or Python, implement methods and algorithms for modeling physical and chemical processes in a programming language, study the kinetics of photocatalysis and adsorption processes, study the processes of formation and destruction of Pickering emulsions.