NH3 as simple clathrate-hydrate catalyst: Experiment and theory
Küçük Resim Yok
Tarih
2018
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Aip Publishing
Erişim Hakkı
info:eu-repo/semantics/openAccess
Özet
The catalytic action of NH3 within the all-vapor approach for instant clathrate hydrate (CH) formation is studied using both FTIR spectroscopy and ab initio molecular dynamics simulations. A unique property of NH3, namely, the rapid abundant penetration and occupation of the water network, creates defects, particularly Bjerrum D-defects, in the hydrate frame that are generally stabilized by guest NH3 molecules in the cages. Furthermore, insertion of NH3 seriously disturbs the hydrate network where the guest NH3 molecules also make fluxional H-bonds with the host water molecules. These defects strongly facilitate a sub-second formation of the simple NH3 s-II gas hydrate at 160 K. FTIR spectra of aerosols of the NH3 s-II CH have been measured, and the displacement of both small and large cage NH3 guests by CO2 and tetrahydrofuran is examined. Published by AIP Publishing.
Açıklama
Anahtar Kelimeler
Molecular-Dynamics, Ft-Ir, Ammonia, Ice, Rates, Conversion, Defects
Kaynak
Journal of Chemical Physics
WoS Q Değeri
Q2
Scopus Q Değeri
Q1
Cilt
148
Sayı
23
