Visual representation of carbon dioxide adsorption in a low-volatile bituminous coal molecular model

Marielle R. Narkiewicz, Jonathan P. Mathews

Research output: Contribution to journalArticle

22 Citations (Scopus)

Abstract

Carbon dioxide can be sequestered in unmineable coal seams to aid in mitigating global climate change, while concurrently CH4can be desorbed from the coal seam and used as a domestic energy source. In this work, a previously constructed molecular representation was used to simulate several processes that occur during sequestration, such as sorption capacities of CO2and CH4, CO2-induced swelling, contraction because of CH4and water loss, and the pore-blocking role of moisture. This is carried out by calculating the energy minima of the molecular model with different amounts of CO2,CH4, and H2O. The model used is large (>22 000 atoms) and contains a molecular-weight distribution, so that it has the flexibility to be used by other researchers and for other purposes in the future. In the low-level molecular modeling presented here, it was anticipated that CO2would be adsorbed more readily than 4, that swelling would be anisotropic, greater perpendicular to the bedding plane because of the rank of this coal, and finally, that, with the addition of moisture, CO2capacity in the coal would be reduced. As expected with this high-rank coal, there was swelling when CO 2perturbed the structure of approximately 5%. It was found that, on the basis of the interconnected pore structure and molecular sizes, CO 2was able to access 12.4% more of the pore volume (as defined by helium) than CH4, in the rigid molecular representation. With water as stationary molecules, mostly hydrogen bound to the coal oxygen functionality, pore access decreased by 5.1% of the pore volume for CO 2accessibility and 4.7% of the pore volume for CH 4accessibility.

Original languageEnglish (US)
Pages (from-to)5236-5246
Number of pages11
JournalEnergy and Fuels
Volume23
Issue number10
DOIs
StatePublished - Oct 15 2009

Fingerprint

Coal
Bituminous coal
Carbon Dioxide
Carbon dioxide
Adsorption
Carbon Monoxide
Swelling
Moisture
Helium
Molecular modeling
Water
Molecular weight distribution
Pore structure
Climate change
Sorption
Hydrogen
Oxygen
Atoms
Molecules

All Science Journal Classification (ASJC) codes

  • Chemical Engineering(all)
  • Fuel Technology
  • Energy Engineering and Power Technology

Cite this

@article{35775b50a5ff429e9444d0c46de8d578,
title = "Visual representation of carbon dioxide adsorption in a low-volatile bituminous coal molecular model",
abstract = "Carbon dioxide can be sequestered in unmineable coal seams to aid in mitigating global climate change, while concurrently CH4can be desorbed from the coal seam and used as a domestic energy source. In this work, a previously constructed molecular representation was used to simulate several processes that occur during sequestration, such as sorption capacities of CO2and CH4, CO2-induced swelling, contraction because of CH4and water loss, and the pore-blocking role of moisture. This is carried out by calculating the energy minima of the molecular model with different amounts of CO2,CH4, and H2O. The model used is large (>22 000 atoms) and contains a molecular-weight distribution, so that it has the flexibility to be used by other researchers and for other purposes in the future. In the low-level molecular modeling presented here, it was anticipated that CO2would be adsorbed more readily than 4, that swelling would be anisotropic, greater perpendicular to the bedding plane because of the rank of this coal, and finally, that, with the addition of moisture, CO2capacity in the coal would be reduced. As expected with this high-rank coal, there was swelling when CO 2perturbed the structure of approximately 5{\%}. It was found that, on the basis of the interconnected pore structure and molecular sizes, CO 2was able to access 12.4{\%} more of the pore volume (as defined by helium) than CH4, in the rigid molecular representation. With water as stationary molecules, mostly hydrogen bound to the coal oxygen functionality, pore access decreased by 5.1{\%} of the pore volume for CO 2accessibility and 4.7{\%} of the pore volume for CH 4accessibility.",
author = "Narkiewicz, {Marielle R.} and Mathews, {Jonathan P.}",
year = "2009",
month = "10",
day = "15",
doi = "10.1021/ef900314j",
language = "English (US)",
volume = "23",
pages = "5236--5246",
journal = "Energy & Fuels",
issn = "0887-0624",
publisher = "American Chemical Society",
number = "10",

}

Visual representation of carbon dioxide adsorption in a low-volatile bituminous coal molecular model. / Narkiewicz, Marielle R.; Mathews, Jonathan P.

In: Energy and Fuels, Vol. 23, No. 10, 15.10.2009, p. 5236-5246.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Visual representation of carbon dioxide adsorption in a low-volatile bituminous coal molecular model

AU - Narkiewicz, Marielle R.

AU - Mathews, Jonathan P.

PY - 2009/10/15

Y1 - 2009/10/15

N2 - Carbon dioxide can be sequestered in unmineable coal seams to aid in mitigating global climate change, while concurrently CH4can be desorbed from the coal seam and used as a domestic energy source. In this work, a previously constructed molecular representation was used to simulate several processes that occur during sequestration, such as sorption capacities of CO2and CH4, CO2-induced swelling, contraction because of CH4and water loss, and the pore-blocking role of moisture. This is carried out by calculating the energy minima of the molecular model with different amounts of CO2,CH4, and H2O. The model used is large (>22 000 atoms) and contains a molecular-weight distribution, so that it has the flexibility to be used by other researchers and for other purposes in the future. In the low-level molecular modeling presented here, it was anticipated that CO2would be adsorbed more readily than 4, that swelling would be anisotropic, greater perpendicular to the bedding plane because of the rank of this coal, and finally, that, with the addition of moisture, CO2capacity in the coal would be reduced. As expected with this high-rank coal, there was swelling when CO 2perturbed the structure of approximately 5%. It was found that, on the basis of the interconnected pore structure and molecular sizes, CO 2was able to access 12.4% more of the pore volume (as defined by helium) than CH4, in the rigid molecular representation. With water as stationary molecules, mostly hydrogen bound to the coal oxygen functionality, pore access decreased by 5.1% of the pore volume for CO 2accessibility and 4.7% of the pore volume for CH 4accessibility.

AB - Carbon dioxide can be sequestered in unmineable coal seams to aid in mitigating global climate change, while concurrently CH4can be desorbed from the coal seam and used as a domestic energy source. In this work, a previously constructed molecular representation was used to simulate several processes that occur during sequestration, such as sorption capacities of CO2and CH4, CO2-induced swelling, contraction because of CH4and water loss, and the pore-blocking role of moisture. This is carried out by calculating the energy minima of the molecular model with different amounts of CO2,CH4, and H2O. The model used is large (>22 000 atoms) and contains a molecular-weight distribution, so that it has the flexibility to be used by other researchers and for other purposes in the future. In the low-level molecular modeling presented here, it was anticipated that CO2would be adsorbed more readily than 4, that swelling would be anisotropic, greater perpendicular to the bedding plane because of the rank of this coal, and finally, that, with the addition of moisture, CO2capacity in the coal would be reduced. As expected with this high-rank coal, there was swelling when CO 2perturbed the structure of approximately 5%. It was found that, on the basis of the interconnected pore structure and molecular sizes, CO 2was able to access 12.4% more of the pore volume (as defined by helium) than CH4, in the rigid molecular representation. With water as stationary molecules, mostly hydrogen bound to the coal oxygen functionality, pore access decreased by 5.1% of the pore volume for CO 2accessibility and 4.7% of the pore volume for CH 4accessibility.

UR - http://www.scopus.com/inward/record.url?scp=70350449694&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=70350449694&partnerID=8YFLogxK

U2 - 10.1021/ef900314j

DO - 10.1021/ef900314j

M3 - Article

VL - 23

SP - 5236

EP - 5246

JO - Energy & Fuels

JF - Energy & Fuels

SN - 0887-0624

IS - 10

ER -