Conformational preferences of n-butane inside zeolite NaY: comparison of other related properties with iso-butane.
Molecular dynamics simulations are carried out to investigate the conformational preferences of n-butane inside a confined medium such as zeolite NaY. It is observed that n-butane has a higher gauche population inside the zeolite than in bulk. The dependence of trans and gauche conformations on temperature and concentration has also been studied. The percentage of gauche conformations inside zeolite increases with both temperature and concentration. It is identified that guest-guest interaction is the key factor for the enhancement of the gauche conformation inside a confined medium. Other related properties that depend on n-butane conformations are also computed and compared with iso-butane.
Ghorai
Pradip Kr
PK
Indian Institute of Science Education and Research-Kolkata, Mohanpur Campus, Mohanpur-741252, Nadia, India. pradip@iiserkol.ac.in