Abstract
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.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
