Design of hybrid organic/inorganic adsorbents based on periodic mesoporous silica

Christian Schumacher; Jorge Gonzalez; Manuel Perez-Mendoza; Paul A. Wright; Nigel A. Seaton

doi:10.1021/ie051191n

Design of hybrid organic/inorganic adsorbents based on periodic mesoporous silica

Christian Schumacher, Jorge Gonzalez, Manuel Perez-Mendoza, Paul A. Wright, Nigel A. Seaton

Research output: Contribution to journal › Article › peer-review

Abstract

We are interested in the design of hybrid organic-inorganic adsorbents (HOIAs) for gas separation and storage. In this paper, we propose a methodology for the design of HOIAs based on periodic mesoporous silicas. We use a method based on kinetic Monte Carlo simulation to generate realistic model adsorbents and then carry out Grand Canonical Monte Carlo simulations of adsorption in these model materials. Good agreement is obtained between the adsorption behavior of the model adsorbents and that of the corresponding real materials, giving confidence that we can identify optimal structures for particular gas-separation applications. We demonstrate this capability using, as an example, the pressure-swing adsorption of carbon dioxide from flue gas, using a HOIA based on MCM-41.

Original language	English
Pages (from-to)	5586-5597
Number of pages	12
Journal	Industrial Relations Journal
Volume	45
DOIs	https://doi.org/10.1021/ie051191n
Publication status	Published - 2 Aug 2006

Keywords

PRESSURE SWING ADSORPTION
MOLECULAR-DYNAMICS SIMULATION
VAPOR-LIQUID-EQUILIBRIA
X-RAY-DIFFRACTION
CARBON-DIOXIDE
BINARY-MIXTURES
ACTIVATED CARBON
MCM-41 MATERIALS
CO2 ADSORPTION
PORE STRUCTURE

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10.1021/ie051191n

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title = "Design of hybrid organic/inorganic adsorbents based on periodic mesoporous silica",

abstract = "We are interested in the design of hybrid organic-inorganic adsorbents (HOIAs) for gas separation and storage. In this paper, we propose a methodology for the design of HOIAs based on periodic mesoporous silicas. We use a method based on kinetic Monte Carlo simulation to generate realistic model adsorbents and then carry out Grand Canonical Monte Carlo simulations of adsorption in these model materials. Good agreement is obtained between the adsorption behavior of the model adsorbents and that of the corresponding real materials, giving confidence that we can identify optimal structures for particular gas-separation applications. We demonstrate this capability using, as an example, the pressure-swing adsorption of carbon dioxide from flue gas, using a HOIA based on MCM-41.",

keywords = "PRESSURE SWING ADSORPTION, MOLECULAR-DYNAMICS SIMULATION, VAPOR-LIQUID-EQUILIBRIA, X-RAY-DIFFRACTION, CARBON-DIOXIDE, BINARY-MIXTURES, ACTIVATED CARBON, MCM-41 MATERIALS, CO2 ADSORPTION, PORE STRUCTURE",

author = "Christian Schumacher and Jorge Gonzalez and Manuel Perez-Mendoza and Wright, {Paul A.} and Seaton, {Nigel A.}",

year = "2006",

month = aug,

day = "2",

doi = "10.1021/ie051191n",

language = "English",

volume = "45",

pages = "5586--5597",

journal = "Industrial Relations Journal",

issn = "0019-8692",

publisher = "John Wiley & Sons, Ltd",

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T1 - Design of hybrid organic/inorganic adsorbents based on periodic mesoporous silica

AU - Schumacher, Christian

AU - Gonzalez, Jorge

AU - Perez-Mendoza, Manuel

AU - Wright, Paul A.

AU - Seaton, Nigel A.

PY - 2006/8/2

Y1 - 2006/8/2

N2 - We are interested in the design of hybrid organic-inorganic adsorbents (HOIAs) for gas separation and storage. In this paper, we propose a methodology for the design of HOIAs based on periodic mesoporous silicas. We use a method based on kinetic Monte Carlo simulation to generate realistic model adsorbents and then carry out Grand Canonical Monte Carlo simulations of adsorption in these model materials. Good agreement is obtained between the adsorption behavior of the model adsorbents and that of the corresponding real materials, giving confidence that we can identify optimal structures for particular gas-separation applications. We demonstrate this capability using, as an example, the pressure-swing adsorption of carbon dioxide from flue gas, using a HOIA based on MCM-41.

AB - We are interested in the design of hybrid organic-inorganic adsorbents (HOIAs) for gas separation and storage. In this paper, we propose a methodology for the design of HOIAs based on periodic mesoporous silicas. We use a method based on kinetic Monte Carlo simulation to generate realistic model adsorbents and then carry out Grand Canonical Monte Carlo simulations of adsorption in these model materials. Good agreement is obtained between the adsorption behavior of the model adsorbents and that of the corresponding real materials, giving confidence that we can identify optimal structures for particular gas-separation applications. We demonstrate this capability using, as an example, the pressure-swing adsorption of carbon dioxide from flue gas, using a HOIA based on MCM-41.

KW - PRESSURE SWING ADSORPTION

KW - MOLECULAR-DYNAMICS SIMULATION

KW - VAPOR-LIQUID-EQUILIBRIA

KW - X-RAY-DIFFRACTION

KW - CARBON-DIOXIDE

KW - BINARY-MIXTURES

KW - ACTIVATED CARBON

KW - MCM-41 MATERIALS

KW - CO2 ADSORPTION

KW - PORE STRUCTURE

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U2 - 10.1021/ie051191n

DO - 10.1021/ie051191n

M3 - Article

SN - 0019-8692

VL - 45

SP - 5586

EP - 5597

JO - Industrial Relations Journal

JF - Industrial Relations Journal

ER -

Design of hybrid organic/inorganic adsorbents based on periodic mesoporous silica

Abstract

Keywords

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