Journal
JOURNAL OF PHYSICAL CHEMISTRY B
Volume 110, Issue 35, Pages 17291-17295Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp062691c
Keywords
-
Categories
Ask authors/readers for more resources
Molecular dynamics simulations are used to investigate the molecular interactions of hydrogen- loaded,beta-hydroquinone clathrate. It is found that, at lower temperatures, higher loadings are more stable, whereas at higher temperatures, lower loadings are more stable. Attractive forces between the guest and host molecules lead to a stabilized minimum-energy configuration at low temperatures. At higher temperatures, greater displacements take the system away from the shallow energy minimum, and the trend reverses. The nature of the cavity structure is nearly spherical for a loading of one, leads to preferential occupation near the hydroxyl ring crowns of the cavity with a loading of two, and at higher loadings, leads to occupation of the interstitial sites ( the hydroxyl rings) between cages by a single H-2 molecule with the remaining molecules occupying the equatorial plane of the cavity. Occupation of the interstitial positions of the cavities leads to facile diffusion.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available