A5102903242- Fullerene Chemistry and Applications
- Carbon Nanotubes in Composites
- Advanced Chemical Physics Studies
- Advanced Physical and Chemical Molecular Interactions
- Spectroscopy and Quantum Chemical Studies
- Graphene research and applications
- Astrophysics and Star Formation Studies
- Mechanical and Optical Resonators
- Quantum, superfluid, helium dynamics
- Inorganic Fluorides and Related Compounds
- Chemical and Physical Properties of Materials
- Lipid Membrane Structure and Behavior
- Nanopore and Nanochannel Transport Studies
- nanoparticles nucleation surface interactions
- Molecular Junctions and Nanostructures
- Scientific Research and Discoveries
- Polymer Nanocomposite Synthesis and Irradiation
- Boron and Carbon Nanomaterials Research
- Material Dynamics and Properties
- Electron Spin Resonance Studies
- Phase Equilibria and Thermodynamics
- Synthesis and Properties of Aromatic Compounds
- Graphene and Nanomaterials Applications
- Fluoride Effects and Removal
- Hydrogen Storage and Materials
University of Silesia in Katowice
2007-2016
Institute of Physics
2004-2016
Molecular-dynamics simulations have been used to calculate the time-correlation functions and spectra of depolarized light scattering from a Lennard-Jones argon cluster Ar${}_{13}.$ Three thermodynamic phases Ar${}_{13}$ studied (solid, solid-liquid coexistence region, liquid) striking differences between Rayleigh these were found.
The influence of water solvent on vibrational spectra four different C60(OH)24 isomers was investigated using the first-principles DFT calculations at B3LYP/6-31G(d,p) level theory. simulated as a self-consistent reaction field polarizability continuum model well (H2O)57 cluster. obtained geometries in were compared with fullerenol calculated isolated molecule (in vacuum). geometrical features like C–C, C–O, and O–H bond lengths estimated. stability each isomer solution determined by...
We have simulated (by the molecular dymanics (MD) method) dynamics of fullerenes (C(60)) in an extremely small cluster composed only as many seven C(60) molecules. The interaction is taken to be full 60-site pairwise additive Lennard-Jones (LJ) potential which generates both translational and anisotropic rotational motions each molecule. Our atomically detailed MD simulations discover plastic phase (no translations but active reorientations fullerenes) at low energies (temperatures)...
Molecular-dynamics (MD) simulations have been used to calculate the many-body time-correlation functions and interaction-induced absorption spectra for small clusters composed of binary argon (Ar)-krypton (Kr) mixtures. The liquid state phase ${\mathrm{Ar}}_{k}{\mathrm{Kr}}_{13\ensuremath{-}k}$ $(0<k<13)$ has studied, considerable differences between bulk matter are observed.
We have calculated (by a molecular dynamics method) the interaction-induced polarizability correlation functions and spectra of depolarized light scattering from fullerene C60 molecules surrounded by an argon 'atmosphere' (layer). The (C60)Arn (n = 32, 40, 46) clusters show substantial dependence on number n atoms in layer.
Using the molecular dynamics method, we have calculated interaction-induced polarizability correlation functions and spectra of depolarized light scattering in a ${\mathrm{C}}_{60}$ fullerene molecule surrounded by an argon atmosphere. The liquid phase $({\mathrm{C}}_{60}){\mathrm{Ar}}_{n}(n=36,40,44)$ system has been studied.
The interaction-induced light scattering many-body correlation functions and their spectra in a thin argon layer located between two parallel graphite walls have been investigated by molecular dynamics simulation method. calculations performed for three different distances plates. Our simulations show the increased intensity of at low frequencies atoms confined space, comparison to bulk (unconfined) sample. Moreover, we substantial dependence on walls, that is, density layer. mean square...