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Adsorption and sequential thermal release of F 2 , Cl 2 , and Br 2 molecules by a porous organic cage material (CC3‐R): Molecular dynamics and grand‐canonical Monte Carlo simulations
Author(s) -
Ghalami Zahra,
Ghoulipour Vanik,
Khanchi Ali Reza
Publication year - 2020
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.26142
Subject(s) - halogen , adsorption , bromine , chemistry , chlorine , fluorine , diffusion , molecule , desorption , thermal desorption , molecular dynamics , inorganic chemistry , analytical chemistry (journal) , organic chemistry , computational chemistry , thermodynamics , alkyl , physics
The adsorption–desorption behavior of fluorine, chlorine, and bromine molecules onto a crystalline porous organic cage, namely CC3‐R was calculated at different temperatures using molecular dynamics (MD) and grand‐canonical Monte Carlo (GCMC) simulations. Self‐diffusion coefficients, radial distribution functions (RDF), and adsorption isotherms were calculated for this purpose. The results show that CC3‐R has varied capacities to capture these halogens at ambient and high temperatures, so that the thermal release of fluorine is completed with increasing temperature up to around 70°C and chlorine molecules remain at the CC3‐R surface up to 100°C and all bromine molecules are removed from the CC3‐R surface at 200°C. We found that bromine self‐diffusion was almost independent of temperature between 0 and 100°C in contrast to fluorine and chlorine. Among different diffusion regimes, Knudsen diffusion appears to have an important role in the adsorption of heavy halogens at higher temperatures.