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Information × Registration Number 0209U006067, 0107U003099 , R & D reports Title Dynamic structure and electric cjnductivity of ion-molrcular system in the bulk phase and carbon nanomaterials popup.stage_title Head V''unik Ivan, Registration Date 21-01-2009 Organization Kharkov national university named after V.N. Karazin popup.description2 The aim of this work is to determine characteristics of the structure and dynamics of ions and molecules in the bulk phase and inside the carbon nanomaterials and influence of the strength of interparticle interactions and confinements on them.Methods of investigation: ab initio molecular dynamics simulation, quantum chemistry calculations.According to the results of ab initio molecular dynamics simulation of narrow graphene nanoribbons it was established, that dephasing in ideal nanoribbons occurs twice faster, than in nanotubes. On the other hand, defects in nanoribbons reduce electron-phonon interactions and dephasing in contrast to nanotubes. Therefore, the problem of fluorescence quenching should not appear for GNRs. Interaction energies in the systems "CNT-ion" were calculated using PM6 and UHF/6-31G methods. Ion-CNT interactions were investigated for CNT (11,11) with internal diameter 1.1 nm and CNT (12,0) with diameter 0.6 nm.Results of quantum molecular-dynamics simulation of system (Li+6AN)+at 298 K shows that coordination number 5 (in [Li(AN)5]+) is more stable, that 6. Product Description popup.authors popup.nrat_date 2020-04-02 Close