Adsorption and Diffusion of C1 to C4 Alkanes in Dual-Porosity Zeolites by Molecular Simulations.

Kód výsledku v 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>

Nalezeny alternativní kódy

RIV/61388955:_____/17:00481202 RIV/44555601:13440/17:43893517

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Adsorption and Diffusion of C1 to C4 Alkanes in Dual-Porosity Zeolites by Molecular Simulations.

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Adsorption and Diffusion of C1 to C4 Alkanes in Dual-Porosity Zeolites by Molecular Simulations.

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

<a href="/cs/project/GA16-12291S" target="_blank" >GA16-12291S: Hierarchický přístup ke studiu rovnováhy mezi pevnou a kapalnou fází v komplexních systémech: teorie, simulace a experiment</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2017

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Langmuir

ISSN

0743-7463

e-ISSN

—

Svazek periodika

33

Číslo periodika v rámci svazku

42

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

12

Strana od-do

11126-11137

Kód UT WoS článku

000413992700005

EID výsledku v databázi Scopus

2-s2.0-85032000112