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Molecular simulation of carbon dioxi...

University of Michigan.

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Molecular simulation of carbon dioxide adsorption for carbon capture and storage.

Record Type:	Language materials, printed : Monograph/item
Title/Author:	Molecular simulation of carbon dioxide adsorption for carbon capture and storage./
Author:	Tenney, Craig M.
Description:	99 p.
Notes:	Adviser: Christian M. Lastoskie.
Contained By:	Dissertation Abstracts International70-04B.
Subject:	Engineering, Environmental. -
Online resource:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=3354192
ISBN:	9781109118506

Molecular simulation of carbon dioxide adsorption for carbon capture and storage.
Tenney, Craig M.

Molecular simulation of carbon dioxide adsorption for carbon capture and storage. - 99 p.

Adviser: Christian M. Lastoskie.

Thesis (Ph.D.)--University of Michigan, 2009.

Capture of CO2 from fossil fuel power plants and sequestration in unmineable coal seams are achievable methods for reducing atmospheric emissions of this greenhouse gas. To aid the development of effective CO2 capture and sequestration technologies, a series of molecular simulation studies were conducted to study the adsorption of CO2 and related species onto heterogeneous, solid adsorbents.

ISBN: 9781109118506Subjects--Topical Terms:

783782
Engineering, Environmental.

Molecular simulation of carbon dioxide adsorption for carbon capture and storage.
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008 100720s2009 ||||||||||||||||| ||eng d
020 $a 9781109118506
035 $a (UMI)AAI3354192
035 $a AAI3354192
040 $a UMI $c UMI
100 1 $a Tenney, Craig M. $3 1030304
245 1 0 $a Molecular simulation of carbon dioxide adsorption for carbon capture and storage.
300 $a 99 p.
500 $a Adviser: Christian M. Lastoskie.
500 $a Source: Dissertation Abstracts International, Volume: 70-04, Section: B, page: 2363.
502 $a Thesis (Ph.D.)--University of Michigan, 2009.
520 $a Capture of CO2 from fossil fuel power plants and sequestration in unmineable coal seams are achievable methods for reducing atmospheric emissions of this greenhouse gas. To aid the development of effective CO2 capture and sequestration technologies, a series of molecular simulation studies were conducted to study the adsorption of CO2 and related species onto heterogeneous, solid adsorbents.
520 $a To investigate the influence of surface heterogeneity upon adsorption behavior in activated carbons and coal, isotherms were generated via grand canonical Monte Carlo (GCMC) simulation for CO2 adsorption in slit-shaped pores with several variations of chemical and structural heterogeneity. Adsorption generally increased with increasing oxygen content and the presence of holes or furrows, which acted as preferred binding sites.
520 $a To investigate the potential use of the flexible metal organic framework (MOF) Cu(BF4)2(bpy)2 (bpy=bipyridine) for CO2 capture, pure- and mixed-gas adsorption was simulated at conditions representative of power plant process streams. This MOF was chosen because it displays a novel behavior in which the crystal structure reversibly transitions from an empty, zero porosity state to a saturated, expanded state at the "gate pressure". Estimates of CO2 capacity above the gate pressure from GCMC simulations using a rigid MOF model showed good agreement with experiment. The CO2 adsorption capacity and estimated heats of adsorption are comparable to common physi-adsorbents under similar conditions. Mixed-gas simulations predicted CO2/N2 and CO2/H 2selectivities higher than typical microporous materials.
520 $a To more closely investigate this gating effect, hybrid Monte-Carlo/molecular-dynamics (MCMD) was used to simulate adsorption using a flexible MOF model. Simulation cell volumes remained relatively constant at low gas pressures before increasing at higher pressure. Mixed-gas simulations predicted CO2/N 2 selectivities comparable to other microporous adsorbents.
520 $a To study the molecular processes relevant to storage of CO2 in unmineable coal seams with enhanced methane recovery, a representative bituminous coal was simulated using MD and a hybrid Gibbs-ensemble-Monte-Carlo/MD method. Simulation predicted a bulk density of 1.24 g/ml for the dry coal, which compares favorably with the experimental value of 1.3 g/ml. Consistent with known coal properties, simulation models showed stacking of macromolecular graphitic regions and preferential adsorption of CO2 relative to methane.
590 $a School code: 0127.
650 4 $a Engineering, Environmental. $3 783782
650 4 $a Physics, Molecular. $3 1018648
690 $a 0609
690 $a 0775
710 2 $a University of Michigan. $3 777416
773 0 $t Dissertation Abstracts International $g 70-04B.
790 $a 0127
790 1 0 $a Lastoskie, Christian M., $e advisor
791 $a Ph.D.
792 $a 2009
856 4 0 $u http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=3354192