TY - GEN
T1 - Determination of H2 occupancy in H2+Thf clathrate hydrates
AU - Yedlapalli, Prasad
AU - Lee, Sangyong
AU - Lee, Jae W.
PY - 2007
Y1 - 2007
N2 - 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).
AB - 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).
UR - http://www.scopus.com/inward/record.url?scp=58049122592&partnerID=8YFLogxK
M3 - Conference contribution
AN - SCOPUS:58049122592
SN - 9780816910229
T3 - 2007 AIChE Annual Meeting
BT - 2007 AIChE Annual Meeting
T2 - 2007 AIChE Annual Meeting
Y2 - 4 November 2007 through 9 November 2007
ER -