Abstract
Carbon dioxide (CO2)-induced plasticization can significantly decrease the gas separation performance of membranes in high-temperature or high pressure conditions, such as industrial methane (CH4) separations. In this paper, we investigated the crystalline phase of three polymers (polybenzimidazole (PBI), bis(isobutylcarboxy)polybenzimidazole (PBI-Butyl), and Kapton™) and interactions between gas molecules (CO2 and N2) and these polymers. A novel, molecular dynamics (MD) based, computational technique was employed to find unknown crystalline structures of these polymer materials. The interaction of CO2 and N2 gases with these crystals was studied by first-principles calculations and by classical MD simulations. The results provide useful information for qualitative understanding the permeability, diffusivity, and plastic swelling in these materials caused by gas molecules absorbed in a polymer matrix.
| Original language | English |
|---|---|
| Pages (from-to) | 176-183 |
| Number of pages | 8 |
| Journal | Journal of Membrane Science |
| Volume | 384 |
| Issue number | 1-2 |
| DOIs | |
| Publication status | Published - 15 Nov 2011 |
| Externally published | Yes |
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Keywords
- Bis(isobutylcarboxy)polybenzimidazole
- Kapton
- Molecular dynamics (MD)
- Plasticization
- Polybenzimidazole
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Materials Science(all)
- Biochemistry
- Filtration and Separation
Cite this
Interaction of gas molecules with crystalline polymer separation membranes : Atomic-scale modeling and first-principles calculations. / Wang, Yanting; Rashkeev, Sergey; Klaehn, John R.; Orme, Christopher J.; Peterson, Eric S.
In: Journal of Membrane Science, Vol. 384, No. 1-2, 15.11.2011, p. 176-183.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Interaction of gas molecules with crystalline polymer separation membranes
T2 - Atomic-scale modeling and first-principles calculations
AU - Wang, Yanting
AU - Rashkeev, Sergey
AU - Klaehn, John R.
AU - Orme, Christopher J.
AU - Peterson, Eric S.
PY - 2011/11/15
Y1 - 2011/11/15
N2 - Carbon dioxide (CO2)-induced plasticization can significantly decrease the gas separation performance of membranes in high-temperature or high pressure conditions, such as industrial methane (CH4) separations. In this paper, we investigated the crystalline phase of three polymers (polybenzimidazole (PBI), bis(isobutylcarboxy)polybenzimidazole (PBI-Butyl), and Kapton™) and interactions between gas molecules (CO2 and N2) and these polymers. A novel, molecular dynamics (MD) based, computational technique was employed to find unknown crystalline structures of these polymer materials. The interaction of CO2 and N2 gases with these crystals was studied by first-principles calculations and by classical MD simulations. The results provide useful information for qualitative understanding the permeability, diffusivity, and plastic swelling in these materials caused by gas molecules absorbed in a polymer matrix.
AB - Carbon dioxide (CO2)-induced plasticization can significantly decrease the gas separation performance of membranes in high-temperature or high pressure conditions, such as industrial methane (CH4) separations. In this paper, we investigated the crystalline phase of three polymers (polybenzimidazole (PBI), bis(isobutylcarboxy)polybenzimidazole (PBI-Butyl), and Kapton™) and interactions between gas molecules (CO2 and N2) and these polymers. A novel, molecular dynamics (MD) based, computational technique was employed to find unknown crystalline structures of these polymer materials. The interaction of CO2 and N2 gases with these crystals was studied by first-principles calculations and by classical MD simulations. The results provide useful information for qualitative understanding the permeability, diffusivity, and plastic swelling in these materials caused by gas molecules absorbed in a polymer matrix.
KW - Bis(isobutylcarboxy)polybenzimidazole
KW - Kapton
KW - Molecular dynamics (MD)
KW - Plasticization
KW - Polybenzimidazole
UR - http://www.scopus.com/inward/record.url?scp=80054779584&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=80054779584&partnerID=8YFLogxK
U2 - 10.1016/j.memsci.2011.09.020
DO - 10.1016/j.memsci.2011.09.020
M3 - Article
VL - 384
SP - 176
EP - 183
JO - Journal of Membrane Science
JF - Journal of Membrane Science
SN - 0376-7388
IS - 1-2
ER -