13552

1188 دكتري

دكتري

شيمي فيزيك

اصفهان: دانشگاه صنعتي اصفهان، دانشكده شيمي

۱۳۹۶

بيست و يك، ۱۵۲ص.: مصور، جدول، نمودار

بيژن نجفي، محمود اشرفي زاده

حسين فرخ پور

رضا اميديان، يوسف غايب، كيامرث اسكندري

1397/03/07

كتابنامه

شيمي

شيمي

ID1188 دكتري

Investigation of the interaction between the two and triatomicgases and cation doped carbon nanotubes and its application in the molecular simulation Mahdiyeh Bamdad m bamdad@ch iut ac ir Department of chemistry Department of chemistry Isfahan University of Thechnology Isfahan 84156 83111 IranDegree PhDProf B Najafi najafi@cc iut ac irDr M Ashrafizaadeh mahmud@cc iut ac ir Abstract The aim of this thesis is investigation of the adsorption process in the oxygen storage container in molecular level By inserting porous media in the oxyhen storage container it is expected oxygen content increases in constant volume and pressure To consider that some porous media such as zeolites IRMOFs and CNTs are selected Then they have imposed to the oxygen gas and amount of gas adsorption is calculated using GCMC simulation CNT1111 shows the most oxygen adsorbtion among all other candidates In the next step cation is physically doped in the CNT structure and GCMC siulation is repeated to investi gate the effect of cation in amount of adsorption The obtained isotherms show that cation inclusion in the carbonic structure improves the amount of gas adsorption Lenard Jones force field was responsible for the interaction between monomers in all previous simulation However the correctness of this force field for the new system in which cation is included is questionable To find the effective force filed for thses kind of systems the potential energy curve for the interaction between different cations such as Na Li K and Cs and some gases O2 N2 H2 H2 O H2 S and CO are obtained using quantum mechanics techniqes The obtained curves are fitted on the known potential such as LJ12 6 LJ9 6 Morse and Buchingham Non of the mentioned potential could not describe the interaction between desired systems approprately In this thesis Morse potential is improved and an extended Morse force field is introduced to describe the interaction between monomers in these kind of systems approprately The results of this part provide a valuable data base for researchers who are interested to study the gas adsorption in cation doped carbonic structure by molecular simulation approaches The effect of size and curvature of carbonic structure on the force field generation have been studied by DF SAPT DFT method Calculations have been done for Li doped carbonic structure with different size and curvature and some gases O2 N2 H2 H2 O H2 S CO2 and CO The results show that the carbonic system size and its curvature does not effect on the interaction between cation doped carbonic structure and gases It is important so that one could choose a basic part of carbonic structure a benzene ring as a model and provide a general force field for these kind of systems Keywords Adsorption Carbon nanotube Quantum mechanics Simulation Monte Carlo Grand canonicalensemble Force field DF SAPT DFT

بيژن نجفي، محمود اشرفي زاده

حسين فرخ پور

رضا اميديان، يوسف غايب، كيامرث اسكندري