Behavioral pattern exploration of single guest, hexadecane-1,16-diol and hexadecane in urea inclusion compounds via molecular dynamics simulation

• Main Authors: Mustafa, S. F. Z., Maarof, H., Naser, M. A., Abdallah, H. H., Irfan, A., Ahmed, R.
• Format: Article
• Published: World Scientific Publishing Co. Pte Ltd 2016
• Subjects: QD Chemistry
• Online Access: http://eprints.utm.my/id/eprint/72144/; https://www.scopus.com/inward/record.uri?eid=2-s2.0-84981225782&doi=10.1142%2fS0219633616500474&partnerID=40&md5=c2efbffe8dabde7d20108ee9518031e3

The urea inclusion compounds, a unique polar organic crystalline complex, are considered as a potential candidate for a molecular separator of long chain alkane molecule. A well-defined structure of the crystalline channel systems constructed from hydrogen bonding arrangement of the urea molecules,...