TY - JOUR

T1 - Separation of nitrogen dioxide from the gas mixture with nitrogen by use of ZIF materials; computer simulation studies

AU - Chokbunpiam, T.

AU - Chanajaree, R.

AU - Caro, J.

AU - Janke, W.

AU - Remsungnen, T.

AU - Hannongbua, S.

AU - Fritzsche, S.

N1 - Funding Information: T.C. and S.H. thank Thailand Research Fund and Office of the Higher Education Commission ( MRG 6180001 ) for financial support. All facilities, hospitality and computer time were supported by Center of Excellence for Innovation in Chemistry (PERCH-CIC), Office of the Higher Education Commission, Ministry of Education (OHEC) Research. We also thank the computer center of the University of Leipzig for computer time and Mr. Rost for support.

PY - 2019/10

Y1 - 2019/10

N2 - The separation of nitrogen dioxide (NO2) from the gas mixture with nitrogen (N2) by selective adsorption and diffusion in three Zeolitic Imidazolate Frameworks (ZIFs) is examined by Gibbs Ensemble Monte Carlo (GEMC) and Molecular Dynamics (MD) computer simulations at 373 K, which is a temperature that can be found in the exhaust gases of combustion engines and furnaces. This temperature ensures that the chemical equilibrium reaction between NO2 and N2O4 can be neglected since at this temperature almost only NO2 exists. At 373 K, the membrane selectivity of NO2 over N2 is predicted to be about 4.2 (ZIF-90), 5.2 (ZIF-8), and 10.6 (ZIF-78). In addition, it is shown that N2O4 can be neither adsorbed nor diffuses inside these ZIF materials, which makes these ZIFs a promising materials for separation by membranes. Due to molecular sieving, only N2 and NO2 can pass the ZIF membranes.

AB - The separation of nitrogen dioxide (NO2) from the gas mixture with nitrogen (N2) by selective adsorption and diffusion in three Zeolitic Imidazolate Frameworks (ZIFs) is examined by Gibbs Ensemble Monte Carlo (GEMC) and Molecular Dynamics (MD) computer simulations at 373 K, which is a temperature that can be found in the exhaust gases of combustion engines and furnaces. This temperature ensures that the chemical equilibrium reaction between NO2 and N2O4 can be neglected since at this temperature almost only NO2 exists. At 373 K, the membrane selectivity of NO2 over N2 is predicted to be about 4.2 (ZIF-90), 5.2 (ZIF-8), and 10.6 (ZIF-78). In addition, it is shown that N2O4 can be neither adsorbed nor diffuses inside these ZIF materials, which makes these ZIFs a promising materials for separation by membranes. Due to molecular sieving, only N2 and NO2 can pass the ZIF membranes.

KW - Molecular simulations

KW - Nitrogen oxides

KW - NO

KW - Zeolitic Imidazolate Frameworks

UR - http://www.scopus.com/inward/record.url?scp=85066811100&partnerID=8YFLogxK

U2 - 10.1016/j.commatsci.2019.05.025

DO - 10.1016/j.commatsci.2019.05.025

M3 - Article

AN - SCOPUS:85066811100

VL - 168

SP - 246

EP - 252

JO - Computational Materials Science

JF - Computational Materials Science

SN - 0927-0256

ER -