Adsorption and Diffusion of C1 to C4 Alkanes in Dual-Porosity Zeolites by Molecular Simulations.
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F17%3A00481202" target="_blank" >RIV/67985858:_____/17:00481202 - isvavai.cz</a>
Alternative codes found
RIV/61388955:_____/17:00481202 RIV/44555601:13440/17:43893517
Result on the web
<a href="http://dx.doi.org/10.1021/acs.langmuir.7b01772" target="_blank" >http://dx.doi.org/10.1021/acs.langmuir.7b01772</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.langmuir.7b01772" target="_blank" >10.1021/acs.langmuir.7b01772</a>
Alternative languages
Result language
angličtina
Original language name
Adsorption and Diffusion of C1 to C4 Alkanes in Dual-Porosity Zeolites by Molecular Simulations.
Original language description
We employ grand canonical Monte Carlo and molecular dynamics simulations to systematically study the adsorption and diffusion of C1 to C4 alkanes in hierarchical ZSM-5 zeolite with micropores and mesopores. The zeolite is characterized by a large surface area of active sites on the microporous scale with high permeability and access to the active sites, which arises from the enhanced transport at the mesoporous scale. We model this zeolite as a microporous Na+-exchanged alumino-sillicate zeolite ZSM-5/35 (Si/Al = 35) in which cylindrical mesopores with a diameter of 4 nm have been built by deleting atoms accordingly. We use the TraPPE and Vujić-Lyubartsev force fields along with the Lorentz-Berthelot combining rules to describe adsorbate-adsorbate and adsorbate-adsorbent interactions. The performance of the force fields is assessed by comparing against experimental single-component adsorption isotherms of methane and ethane in microporous ZSM-5/35, which we measured as part of this work. We compare the adsorption isotherms and diffusivities of the adsorbed alkanes in the dual-porosity zeolite with those in microporous ZSM-5/35 and discern the specific behavior at each porosity scale on the overall adsorption, self-diffusion, and transport behavior in zeolites with dual micro/mesoporosities.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
<a href="/en/project/GA16-12291S" target="_blank" >GA16-12291S: Hierarchical approach to the study of solid-fluid equilibria in complex system: theory, simulation and experiment</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2017
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Langmuir
ISSN
0743-7463
e-ISSN
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Volume of the periodical
33
Issue of the periodical within the volume
42
Country of publishing house
US - UNITED STATES
Number of pages
12
Pages from-to
11126-11137
UT code for WoS article
000413992700005
EID of the result in the Scopus database
2-s2.0-85032000112