Novel smart materials is one of the “foundation stones” for sustainable development of the mankind. Rational producing of novel functional materials with necessary advanced properties (smart materials) should include the following steps:
1) nanodesign - computer design of the nanoscale atomic structure of target material,
2) synthesis of the designed materials,
3) nanodiagnostics - characterization of the nanoscale atomic, electronic and magnetic structures of the synthesized materials. We developed a “full-cycle” laboratory where all three steps are realized.
For nanodesign we are using multiscale computer modelling on the basis of various advanced approaches starting from Molecular Dynamics (VASP 5.3 and Scigress codes) up to DFT and Post-Hartree–Fock ab-initio approaches (ADF 2014, VASP 5.3 and Wien2k codes).
For synthesis (in addition to standard chemical routes) we are using solvothermal methods, microwave-assisted synthesis, sonochemical approaches, photoreduction and ball-milling mechano-chemistry.
For characterization of synthesized materials nanoscale local atomic, electronic and magnetic structures we are using advanced nondestructive methods including XANES, EXAFS, RIXS, XES, XMCD, XRD, DLS, FTIR, UV-VIS, fluorescence spectroscopy, vibrating sample magnetometry, BET porosimetry etc.
Molecular dynamics with ReaxFF potentials
December 28, 2020, 4:00 PM in MS TeamsSpeaker: Yury Rusalev
From High Performance Computing to Quantum Computing
December 21, 2020, 4:00 PM in MS TeamsSpeaker: Ilias Savvas
BaGdF5 nanophosphors for X-ray photodynamic therapy
December 17, 2020, 4:00 PM in MS TeamsSpeaker: Gadzhimagomedova Zaira, Kirsanova Daria
Structure-activity relationships in Fe, Cu and Al-nanocoposites for catalytic oxidation of CO
December 7, 2020, 1:00 PM in ZoomSpeaker: Anna Kremneva