شماره ركورد كنفرانس :
4865
عنوان مقاله :
H2 and CO2 Adsorption on Zeolitic Imidazolate Framework-1: GCMC Simulations
پديدآورندگان :
Sokhanvaran Vahid v.sokhanvaran@gmail.com University of Neyshabur , Dovlatabadi Atefe dolatabadi7168@gmail.com University of Neyshabur , Haghighi Behzad haghighi.behzad@gmail.com University of Neyshabur
كليدواژه :
Adsorption , Carbon dioxide , GCMC simulations , Hydrogen , Zeolitic imidazolate frameworks.
عنوان كنفرانس :
بيست و دومين كنفرانس ملي شيمي فيزيك ايران
چكيده فارسي :
In this work, the adsorption of hydrogen and carbon dioxide molecules on the ZIF-1 at room temperature and high pressures have been simulated employing Grand Canonical Monte Carlo (GCMC) method. Some important physical amounts such as; adsorption isotherms were investigated. Our simulation results show that ZIF-1 exhibited average loading of 4.7 (H2) .per unit cell and 5.4 (CO2) per unit cell at 100 atm, and 298 K, respectively
