Atomistic simulation study of the adsorptive separation of hydrogen sulphide/alkane mixtures on all-silica zeolites
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Tartalom: http://real.mtak.hu/179455/
Archívum: REAL
Gyűjtemény: Status = Published
Subject = Q Science / természettudomány: QC Physics / fizika: QC03 Heat. Thermodinamics / hőtan, termodinamika
Subject = Q Science / természettudomány: QC Physics / fizika: QC06 Physics of condensed matter / szilárdtestfizika
Subject = Q Science / természettudomány: QD Chemistry / kémia: QD02 Physical chemistry / fizikai kémia
Type = Article
Cím:
Atomistic simulation study of the adsorptive separation of hydrogen sulphide/alkane mixtures on all-silica zeolites
Létrehozó:
Kristóf, Tamás
Bucsai, Dóra
Dátum:
2021
Téma:
QC03 Heat. Thermodinamics / hőtan, termodinamika
QC06 Physics of condensed matter / szilárdtestfizika
QD02 Physical chemistry / fizikai kémia
Tartalmi leírás:
The selective separation of the aggressive hydrogen sulphide gas from industrial streams is highly important from environmental and economic aspects. Capture of this substance from industrial gases of light hydrocarbons by all-silica zeolites can be an eco-friendly alternative to the other common absorption/adsorption procedures. The adsorption from binary mixtures of hydrogen sulphide and light alkanes (H 2 S/CH 4 , H 2 S/C 2 H 6 , and H 2 S/C 3 H 8 ) on preselected all-silica zeolites was studied by atomistic simulations, using a recently developed force field for hydrogen sulphide. In addition to four experimental all-silica zeolite frameworks (DDR, CHA, ACO, CAS), three of their hypothetical relatives were also drawn into the investigations. The smaller pore size zeolites (ACO, CAS, and particularly one of the hypothetical zeolites) showed remarkable separation performances under real ambient conditions. Among the examined structural details of the studied frameworks, the calculated realistic pore size distributions proved the most appropriate in attempts to unravel the connection between adsorption selectivities and framework structural properties. The investigations were completed by a necessary demonstration of the translational accessibility of the inner cages of the smaller pore size zeolites.
Nyelv:
angol
Típus:
Article
PeerReviewed
info:eu-repo/semantics/article
Formátum:
text
Azonosító:
Kristóf, Tamás and Bucsai, Dóra (2021) Atomistic simulation study of the adsorptive separation of hydrogen sulphide/alkane mixtures on all-silica zeolites. MOLECULAR SIMULATION. ISSN 0892-7022
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