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المؤلفAtilhan, Mert
المؤلفPala, Nezih
المؤلفAparicio, Santiago
تاريخ الإتاحة2016-05-16T10:55:22Z
تاريخ النشر2014-03
اسم المنشورJournal of Molecular Modeling
المصدرScopus
الاقتباسAtilhan, M., Pala, N., Aparicio, S. "A quantum chemistry study of natural gas hydrates" (2014) Journal of Molecular Modeling, 20 (4), art. no. 2182, .
الرقم المعياري الدولي للكتاب1610-2940
معرّف المصادر الموحدhttp://dx.doi.org/10.1007/s00894-014-2182-z
معرّف المصادر الموحدhttp://hdl.handle.net/10576/4520
الملخصThe structure and properties of natural gas hydrates containing hydrocarbons, CO2, and N2 molecules were studied by using computational quantum chemistry methods via the density functional theory approach. All host cages involved in I, II, and H types structures where filled with hydrocarbons up to pentanes, CO2 and N2 molecules, depending on their size, and the structures of these host-guest systems optimized. Structural properties, vibrational spectra, and density of states were analyzed together with results from atoms-in-a-molecule and natural bond orbitals methods. The inclusion of dispersion terms in the used functional plays a vital role for obtaining reliable information, and thus, B97D functional was shown to be useful for these systems. Results showed remarkable interaction energies, not strongly affected by the type of host cage, with molecules tending to be placed at the center of the cavities when host cages and guest molecules cavities are of similar size, but with molecules approaching hexagonal faces for larger cages. Vibrational properties show remarkable features in certain regions, with shiftings rising from host-guest interactions, and useful patterns in the terahertz region rising from water surface vibrations strongly coupled with guest molecules. Likewise, calculations on crystal systems for the I and H types were carried out using a pseudopotential approach combined with Grimme's method to take account of dispersion.
راعي المشروعNPRP grant (National Priorities Research Program, No: 09-1211-2-475, Integrated Terahertz Technologies for Methane Gas Production from Clathrates and Real Time Analysis) from the Qatar National Research Fund. We also thank National Energy Research Scientific Computing Center (NERSC, Department of Energy, USA) for providing Supercomputing Facilities under project #86124.
اللغةen
الناشرSpringer Verlag
الموضوعDensity functional theory
Hydrates
Natural gas
Quantumchemistry
العنوانA quantum chemistry study of natural gas hydrates
النوعArticle
رقم العدد4
رقم المجلد20


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