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Information × Registration Number 0219U100540, 0116U008613 , R & D reports Title Theoretical search optimized structures nanocarbon systems are characterized high adsorption capacity on hydrogen popup.stage_title Head Kartel Mykola T., Доктор хімічних наук Registration Date 19-02-2019 Organization Chuiko Institute of Surface Chemistry of NAS of Ukraine popup.description2  The results obtained due to the implementation of the project will be used to determine the effect of temperature and pressure on the structure and formation energy of adsorption complexes (AC) of molecular and atomic hydrogen with carbon nanostructures of various nature, the estimation of the adsorption capacity of carbon nanostructures based on the data on equilibrium spatial structure of their components and types of supermolecular interactions. To implement theoretical studies, computer modeling is used that, as an alternative method of the researches based on methods and approaches of quantum mechanics and quantum chemistry as well as the mathematical apparatus and methods of numerical calculations to describe the properties of chemical compounds, allows us to realize any atomic experiment at atomic and molecular level. At this, preliminary exploratory studies regarding search for possibilities of using carbon materials as hydrogen cumulative media permit, together with the analysis of the experimental results, to evaluate the possibility of effective hydrogen batteries. The results of quantum chemical and to molecular dynamic calculation of the spatial structure and adsorption properties of the complexes of atomic and molecular hydrogen with carbon systems of various nature (single and multiwall nanotubes, clusters of grapheme-like structure) will be offered for practical implementation of methods for designing active sites of carboneous adsorbents with high adsorption capacity concerning both atomic and molecular hydrogen. Theoretical calculations by means of modern methods of quantum chemistry give reasonable information regarding the structure and energy parameters of hydrogen AC without involving long-term and costly experimental studies. Comparison of their results with experimental data allows us to adjust the method of calculation and rationally plan the directions of the experiment. Product Description popup.authors popup.nrat_date 2020-04-02 Close