Title of article :
Radial Distribution Function of H2 Adsorption on Coronene and its Si Substituted at 298 K by Molecular Mechanic method
Author/Authors :
Nikmaram ، Farrokh Roya - Islamic Azad University, Yadegar - e - Imam Khomeini (RAH) Branch , Kalateh ، Khadijeh - Islamic Azad University, Yadegar - e - Imam Khomeini (RAH) Branch , Kanganizadeh ، Pegah - Islamic Azad University, Yadegar - e - Imam Khomeini (RAH) Branch
Abstract :
In this work, the radial distribution function (RDF) of H2 adsorption on coronene (C24) and its Si Substituted forms was investigated by Monte Carlo method. The effect of number and position of silicon substituent on the Coronene (C24) was compared. The maximum value of RDF at 298 K and 0.1 MPa is 4.34 for 18 Si, A structure at 0.73 Å. On the basis of results, the Coronene with 18 Si can be suggested as a choice for hydrogen container.
Keywords :
Coronene , Silicon , Radial Distribution Functions , Hydrogen , Monte Carlo
Journal title :
International Journal of new Chemistry
Journal title :
International Journal of new Chemistry
