Determination of H2 occupancy in H2+Thf clathrate hydrates

Prasad Yedlapalli, Sangyong Lee, Jae W. Lee

Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review

Abstract

Gas hydrates are crystalline compounds, also known as clathrates. Tetrahydrofuran and hydrogen form Structre II (sII) clathrate hydrates. To determine the stable H2 occupancy in small cavity, ab initio calculations were carried out using GAMESS package. One dodecahedron (small cavity) and one hexakaidecahedron (large cavity) were considered. These two cavities were attached to each other as in Str.II hydrate to form a double cavity. One or two H2 molecules were placed in the small cavity and one THF molecule was placed in the large cavity. The binding energies of the singly occupied and the doubly occupied double cavities at MP2 level were determined. The doubly occupied binary clathrate was as stable as the singly occupied binary clathrate. This is an abstract of a paper presented at the 2007 AIChE Annual Meeting (Salt Lake City, UT 11/4-9/2007).

Original languageEnglish
Title of host publication2007 AIChE Annual Meeting
StatePublished - 2007
Event2007 AIChE Annual Meeting - Salt Lake City, UT, United States
Duration: 4 Nov 20079 Nov 2007

Publication series

Name2007 AIChE Annual Meeting

Conference

Conference2007 AIChE Annual Meeting
Country/TerritoryUnited States
CitySalt Lake City, UT
Period4/11/079/11/07

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