A COMPARATIVE STUDY OF THE RADIAL DISTRIBUTION OF HYDROGEN ON C20, C19Si, AND C19B CAGE FULLERENES: A MONTE CARLO SIMULATION

boron silicon C20 fullerene H2 radial distribution Monte Carlo.

"ПРАВИЛЬНЫЕ" И "НЕПРАВИЛЬНЫЕ" ВОДОРОДНЫЕ СВЯЗИ В ЖИДКОЙ ВОДЕ, DESIGN OF A NEW ROTARY MOLECULAR MACHINE BASED ON NITROGEN INVERSION: A DFT INVESTIGATION, ...

The gravimetric storage capacity and radial distribution function parameters show that, under the identical temperature and pressure conditions, the magnitude of the hydrogen radial distribution on the C19B surface is larger than that on C19Si and C20. <...> The calculated maximum of the gravimetric storage capacity for C19B at 273 K and 30 MPa is 7.6 %. <...> A major bottleneck for the hydrogen vehicle is the problem of hydrogen storage. <...> However, several studies have been performed to meet the goals of the U. S. Department of Energy (DOE) Hydrogen plan, 6.5 wt% (weight percent), most of them have failed to approach the proposed target. <...> Recently, considerable attention has been driven to porous materials such as clathrates, zeolites, carbon nanotubes, and fullerenes as possible materials for hydrogen storage [ 4 ]. <...> The properties of silicon and boron substituted fullerenes have motivated a number of studies in recent years on SiC fullerene and boron fullerene type structures [ 5, 6 ]. <...> The Lennard—Jones parameters for the interaction between the gas and fullerene surfaces were calculated using Eqs. (2), (3) [10—12 ]. <...> The aim of the present work is the presentation and comparison of the gravimetric storage capa() 2 city (absolute value adsorption per mass of adsorbent, w) and the radial distribution function (RDF) parameters for the structures. <...> Figs. 1, 2, and 3 show the radial distribution function of H2 adsorption on C20, C19B, and C19Si with respect to r at 273 K as a sample. <...> The temperature and pressure of maximum RDF for the structures are listed in Table 1. <...> The results show that maximum RDF and w for the structures are obtained at 273 K and a pressure range between 20 and 30 MPa. <...> This simulated result for C19B(cage) is larger than the proposed value of the U. S. Department of Energy (DOE) Hydrogen plan, 6.5 wt% of H2. <...> The radial distribution of hydrogen on C20(cage) and C19Si(cage), and C19B(cage) fullerene structures is investigated at different temperatures (273, 293, 320, and 400 K) for the pressure range between 1 MPa and 30 MPa using the (N,V,T) Monte Carlo simulation. <...> The gravimetric storage capacity and radial distribution function parameters show that, under the identical temperature and pressure conditions, the magnitude <...>

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