Guest–Host Interactions in Clathrate Hydrates: Benchmark MP2 and CCSD(T)/CBS Binding Energies of CH4, CO2, and H2S in (H2O)20 Cages

2021 ◽  
pp. 7574-7582
Author(s):  
Joseph P. Heindel ◽  
Kristina M. Herman ◽  
Edoardo Aprà ◽  
Sotiris S. Xantheas
Keyword(s):  
Binding Energies ◽  
Clathrate Hydrates ◽  
Host Interactions

Guest–host interactions in gas clathrate hydrates under pressure

2015 ◽  
Vol 35 (1) ◽  
pp. 49-56 ◽  
Author(s):  
F. Izquierdo-Ruiz ◽  
A. Otero-de-la-Roza ◽  
J. Contreras-García ◽  
J.M. Menéndez ◽  
O. Prieto-Ballesteros ◽  
...  
Keyword(s):  
Clathrate Hydrates ◽  
Host Interactions

scholarly journals Stable Occupancy of Hydrogen Molecules in Clathrate Hydrates and + THF Clathrate Hydrates Determined by Ab Initio Calculations

2010 ◽  
Vol 2010 ◽  
pp. 1-6 ◽  
Author(s):  
Prasad Yedlapalli ◽  
Sangyong Lee ◽  
Jae W. Lee
Keyword(s):  
Ab Initio ◽  
Binding Energies ◽  
Clathrate Hydrates ◽  
Basis Set ◽  
Large Cavity ◽  
Basis Sets ◽  
Pure Hydrogen ◽  
Point Energy ◽  
Small Cavity ◽  
Hydrogen Molecules

Structure II clathrate hydrates of pure hydrogen and binary hydrates of are studied using ab initio calculations to determine the stable occupancies of small cavities. Ab initio calculations are carried out for a double cavity consisting of one dodecahedron (small cavity) and one hexakaidecahedron (large cavity). These two cavities are attached to each other as in sII hydrates to form a double cavity. One or two molecules are placed in the small cavity and one THF (or 4 molecules) molecule is placed in the large cavity. We have determined the binding energies of the double cavities at the MP2 level using various basis sets (3-21G, 3-21G(2p), 3-21 G(2p), 6-31G, 6-31G(2p), and 6-31 G(2p)). Different basis sets yield different stable occupancies of the small cavity. The results from the highest basis set (6-31 G(2p) with zero point energy corrections) indicate that the single occupancy is slightly more favorable than the double occupancy in both the cases of pure hydrates and THF + double hydrates.

Structural transformation and tuning behavior induced by the propylamine concentration in hydrogen clathrate hydrates

2015 ◽  
Vol 17 (3) ◽  
pp. 1949-1956 ◽  
Author(s):  
Seongmin Park ◽  
Hyery Kang ◽  
Kyuchul Shin ◽  
Yutaek Seo ◽  
Huen Lee
Keyword(s):  
Structural Transformation ◽  
Clathrate Hydrates ◽  
Host Interactions

The structures and the guest–host distributions of propylamine hydrates provide useful information on the hydrophilic guest–host interactions in clathrate hydrates.

Guest–guest and guest–host interactions in ethanol, propan-1-ol, and propan-2-ol clathrate hydrate forming systems

2018 ◽  
Vol 42 (9) ◽  
pp. 7364-7370 ◽  
Author(s):  
Keita Yasuda ◽  
Ryo Ohmura ◽  
Amadeu K. Sum
Keyword(s):  
Raman Spectroscopy ◽  
Clathrate Hydrate ◽  
Clathrate Hydrates ◽  
Host Interactions

Guest–guest and guest–host interactions of clathrate hydrates including alcohols as guests were characterized by Raman spectroscopy.

Facilitating guest transport in clathrate hydrates by tuning guest-host interactions

2015 ◽  
Vol 142 (7) ◽  
pp. 074705 ◽  
Author(s):  
Igor L. Moudrakovski ◽  
Konstantin A. Udachin ◽  
Saman Alavi ◽  
Christopher I. Ratcliffe ◽  
John A. Ripmeester
Keyword(s):  
Clathrate Hydrates ◽  
Host Interactions

Non-host interactions to detect anti-Fusarium substances

Planta Medica ◽  
2011 ◽  
Vol 77 (12) ◽  
Author(s):  
O Schumpp ◽  
N Bruderhofer ◽  
K Gindro ◽  
J Wolfender
Keyword(s):  
Host Interactions

Hydrogen in amorphous Ni–Zr: Pressure concentration isotherms, site occupation, and binding energies

1986 ◽  
Vol 1 (6) ◽  
pp. 765-773 ◽  
Author(s):  
E. Batalla ◽  
J.O. Strom-Olsen ◽  
Z. Altounian ◽  
D. Boothroyd ◽  
R. Harris
Keyword(s):  
Binding Energies ◽  
Site Occupation ◽  
Pressure Concentration

Multiple Donors in Zinc Oxide Substrates

2002 ◽  
Vol 719 ◽  
Author(s):  
K. Thonke ◽  
N. Kerwien ◽  
A. Wysmolek ◽  
M. Potemski ◽  
A. Waag ◽  
...  
Keyword(s):  
Zinc Oxide ◽  
Chemical Vapor ◽  
Binding Energies ◽  
Vapor Transport ◽  
Chemical Vapor Transport ◽  
Oxide Substrates ◽  
Multiple Donors ◽  
Major Donors ◽  
Available Zinc ◽  
Transport Technique

AbstractWe investigate by photoluminescence (PL) nominally undoped, commercially available Zinc Oxide substrates (from Eagle Picher) grown by seeded chemical vapor transport technique in order to identify residual donors and acceptors. In low temperature PL spectra the dominant emission comes from the decay of bound exciton lines at around 3.36 eV. Zeeman measurements allow the identification of the two strongest lines and some weaker lines in-between as donorrelated. From the associated two-electron satellite lines binding energies of the major donors of 48 meV and 55 meV, respectively, can be deduced.

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