Molecular-dynamics simulations of binary structure II hydrogen and tetrahydrofurane clathrates

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DOIResolve DOI: http://doi.org/10.1063/1.2141506
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TypeArticle
Journal titleThe Journal Of Chemical Physics
Volume124
Issue1
Pages014704
Subjectcrystal structure; molecular dynamics method; organic compounds; thermal expansion
AbstractThe binary structure II hydrogen and tetrahydrofurane (THF) clathrates are studied with molecular-dynamics simulations. Simulations are done at pressures of 120 and 1.013 bars for temperatures ranging from 100 to 273 K. For the small cages of the structure II unit cell, H2 guest molecule occupancies of 0, 16 (single occupancy), and 32 (double occupancy) are considered. THF occupancies of 0–8 in the large cages are studied. For cases in which THF does not occupy all large cages in a unit cell, the remaining large cages can be occupied with sets of four H2 guest molecules. The unit-cell volumes and configurational energies are compared in the different occupancy cases. Increasing the small cage occupancy leads to an increase in the unit-cell volume and thermal-expansion coefficient. Among simulations with the same small cage occupancy, those with the large cages containing 4H2 guests have the largest volumes. The THF guest molecules have a stabilizing effect on the clathrate and the configurational energy of the unit cell decreases linearly as the THF content increases. For binary THF+H2 clathrates, the substitution of the THF molecules in the large cages with sets of 4H2 molecules increases the configurational energy. For the binary clathrates, various combinations of THF and H2 occupancies have similar configurational energies.
Publication date
LanguageEnglish
AffiliationNational Research Council Canada; NRC Steacie Institute for Molecular Sciences
Peer reviewedNo
NPARC number12327781
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Record identifier0d405b3d-4595-4cbf-8fcf-ebde04606aab
Record created2009-09-10
Record modified2016-05-09
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