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 N.
AU - Klaehn, John R.
AU - Orme, Christopher J.
AU - Peterson, Eric S.
N1 - Funding Information:
We would like to acknowledge the INL Laboratory Directed Research and Development (LDRD) program and the U.S. Department of Energy, Office of Nuclear Energy for financial support. This research was also supported in part by a Grant of computer time from High Performance Computer Center at Idaho National Laboratory . This manuscript has been authored by Battelle Energy Alliance, LLC under Contract No. DE-AC07-05ID14517 with the U.S. Department of Energy. Also, this research used resources of the NERSC, which is supported in part by the U.S. DOE under Contract No. DE-AC02-05CH11231. Yanting Wang was also partially supported by the Hundred Talent Program of the Chinese Academy of Sciences. The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a nonexclusive, paid-up, irrevocable, world-wide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes.
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 - https://www.scopus.com/pages/publications/80054779584
U2 - 10.1016/j.memsci.2011.09.020
DO - 10.1016/j.memsci.2011.09.020
M3 - Article
AN - SCOPUS:80054779584
SN - 0376-7388
VL - 384
SP - 176
EP - 183
JO - Journal of Membrane Science
JF - Journal of Membrane Science
IS - 1-2
ER -