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Alexander A. Bagaturyants
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Russian Academy of Sciences, Russia |
Title :
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Atomistic Multiscale Simulation of Amorphous Organic Functional Materials
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Abstract : |
Atomistic multiscale simulation is applied to modeling amorphous organic functional materials with specific optical or electronic properties. Materials for optical chemical gas sensors and for organic light-emitting devices (OLED's) are considered as examples. The functionality of such materials is provided by constituting molecules that determine their specific functional properties. In the case of sensing devices, these are so-called indicator molecules (IMs) changing their optical response (mostly, luminescence) upon interaction with a target molecule (detected or analyte molecule, AM). The goal of simulation in this case is to predict the optical properties of the entire structure (sensing material) and its response to various AMs. In the case of OLED's, these are light-emitting and electron- or hole-transporting molecules. The goal of simulation here is to predict the main electronic parameters of these molecules that determine the efficiency of a particular OLED. In both cases, the properties of functional molecules strongly depend on their local supramolecular environment, that is, on the microstructure of the amorphous material. Therefore, a multiscale atomistic approach is used, in which molecular dynamics simulations are used to describe the microstructure of the material, and quantum chemical methods are used to calculate the required electronic properties of the functional molecules in the material. Commonly, a statistical treatment is required to obtain the distribution of wanted molecular properties or their averaged values in the real amorphous material. Problems arising at each step of modeling are analyzed, and current approaches to their solution are discussed. The possibilities of modern atomistic simulation methods are considered using specific examples.
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Biography : |
Alexander Bagaturyants received his Ph.D. in Physical Chemistry from the Institute of Organoelement Chemistry of USSR Academy of Sciences in 1968, and his Dr. Sci. in Physical Chemistry from the Institute of Chemical Physics of USSR Academy of Sciences in 1988. He joined Photochemistry Center of Russian Academy of Sciences from its foundation in 1998, and since then and currently he is head of laboratory of quantum chemistry and molecular simulations. Since 2009, he holds the position of a professor at the Department of Condensed Matter Physics of the National Research Nuclear University “MEPhI”. His main research interests deal with first-principles DFT calculations of clusters, thin films, semiconductor surfaces, defects, and impurities; molecular simulations of molecular assemblies, supramolecular systems; and molecular aggregates; ab initio calculations of electronic spectra of organic molecules and metal organic complexes, molecular aggregates, and supramolecular systems using wave function and DFT methods; multiscale atomistic (molecular dynamics and quantum chemistry) simulations of organic and inorganic nanostructured materials for applications in sensing, light-emitting and photovoltaic devices.
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