title: Enhancing 4-propylheptane dissociation with nickel nanocluster based on molecular dynamics simulations.
abstract: In the present work, a 0.4nm nickel cluster has been theoretically studied. Its equilibrium structural parameters have been calculated by the DFT method based on the PBEH1PBE hybrid functional and split-valence basis set Lanl2DZ including effective core potentials. We have systematically considered diverse spin states of this cluster and find out its ground state. The relative stability of these states depends on the HOMO-LUMO gap. The interaction of the Ni6with 4-propylheptane С10Н22has been studied to simulate the process of catalytic cracking of hydrocarbons. The optimization of this structure has been performed by the ωPBE/Lanl2DZ_ecp method (the TeraChem V.1.9 program package) with no symmetry restrictions; the electron shells of the metal were described by effective core pseudopotentials. For visualization and quantitative estimation of the bonding bonds between the nickel nanocluster and 4-propylheptane, the analysis of weak interactions based on RGD has been performed. To confirm the proposition about the formation of Ni-H bonds, we have scrutinized critical points of electronic density. Values of laplasian of electronic density and Bader atomic charge distribution in the global minimum of the total energy have been estimated by the AIMAll 15.05.18 program suite. Finally, we have simulated interaction of Ni6with 4-propylheptane in terms of the Born-Oppenheimer ab initio molecular dynamics. The results of the molecular dynamics simulation provide pair radial distribution function CH at 1500°C and a detailed picture of the processes occurring in the system.
authors.affiliation: Bashkir State University, Chemical Faculty, Department of Physical Chemistry and Chemical Ecology, 32 Zaki Validi Str., Ufa 450074, Russia; Institute of Petroleum Refining and Petrochemistry, Laboratory of quantum chemistry and molecular dynamics of the Department of Chemistry and Technology, 12 Initsiativnaya Str., Ufa 450065, Republic of Bashkortostan, Russia. Electronic address: margarita.kondrova@yandex.ru.
authors.forename: Margarita G
authors.initials: MG
authors.lastname: Ilyina
authors.affiliation: Bashkir State University, Chemical Faculty, Department of Physical Chemistry and Chemical Ecology, 32 Zaki Validi Str., Ufa 450074, Russia; Ufa Institute of Chemistry, Russian Academy of Sciences, Laboratory of Chemical Physics, 69 Prospekt Oktyabrya, Ufa 450054, Russia; Institute of Petroleum Refining and Petrochemistry, Laboratory of quantum chemistry and molecular dynamics of the Department of Chemistry and Technology, 12 Initsiativnaya Str., Ufa 450065, Republic of Bashkortostan, Russia.
authors.forename: Edward M
authors.initials: EM
authors.lastname: Khamitov
authors.affiliation: Bashkir State University, Engineering College, Department of Quality Management, 100 Mingageva Str., Ufa 450078, Russia.
authors.forename: Rail N
authors.initials: RN
authors.lastname: Galiakhmetov
authors.affiliation: Ufa State Petroleum Technological University, Technological Faculty, Department of Oil and Gas Technology, 1 Kosmonavtov Str., Ufa 450062, Russia.
authors.forename: Ildar A
authors.initials: IA
authors.lastname: Mustafin
authors.affiliation: Bashkir State University, Chemical Faculty, Department of Physical Chemistry and Chemical Ecology, 32 Zaki Validi Str., Ufa 450074, Russia.
authors.forename: Akhat G
authors.initials: AG
authors.lastname: Mustafin
mesh_terms: D006536:Heptanes / Q000737:chemistry*; D006859:Hydrogen / Q000737:chemistry; D008968:Molecular Conformation; D056004:Molecular Dynamics Simulation; D053758:Nanoparticles / Q000737:chemistry*; D009532:Nickel / Q000737:chemistry*; D055672:Static Electricity; D013816:Thermodynamics
chemical_list: D006536:Heptanes; D009532:Nickel; D006859:Hydrogen
keywords: Ab initio molecular dynamics; Atoms in molecule; Density functional theory; HOMO/LUMO-gap; Hybrid exchangecorrelation functionals; Molecular orbitals; Small metallic clusters