Addition/Correction pubs.acs.org/Langmuir
Correction to “Ionomers of Intrinsic Microporosity: In Silico Development of Ionic-Functionalized Gas-Separation Membranes” Kyle E. Hart and Coray M. Colina* Langmuir 2014, 30(40), 12039−12048, DOI: 10.1021/la5027202
I
n the molecular simulations of our previous work,1 an error was found in the data files of the gas adsorption simulations. The bond length of the nitrogen molecule N−N should be 1.1 Å,2 which was incorrectly set to 2.32 Å. This error was limited to the CO2/N2 mixed gas simulations for case 4 of the adsorption evaluation criteria. This case simulated flue gas separation by vacuum-swing adsorption, with a mixture composition of CO2/N2 = 10:90 and the adsorption and desorption pressures set to 1 and 0.1 bar, respectively. The results are shown below in Figure 7d and listed in Table S10.
nitrogen molecule; however, all conclusions described in the original text remain valid.
■
ACKNOWLEDGMENTS The authors would like to acknowledge Ms. Shalini Jayaraman Rukmani and Dr. Thilanga Liyana-Arachchi for bringing the bond length of the nitrogen molecule error to our attention and performing the additional simulations shown here. We thank the National Science Foundation (DMR-1310258) for funding.
■
REFERENCES
(1) Hart, K. E.; Colina, C. M. Ionomers of Intrinsic Microporosity: In Silico Development of Ionic-Functionalized Gas-Separation Membranes. Langmuir 2014, 30 (40), 12039−12048. (2) Potoff, J. J.; Siepmann, J. I.Vapor-liquid equilibria of mixtures containing alkanes, carbon dioxide, and nitrogen. AIChE J. 2001, 47, 1676−1682.
Figure 7d. Sorbent selection parameter, Ssp, versus working capacity of gas, ΔNCO2, calculated for the evaluation criteria of adsorbed materials for case 4, with flue gas separation by VSA and a CO2/N2 10:90 mixture. Simulated microporous polymers were PIM-1 (black circles), soPIM-1(47) (gray squares), carboxyPIM-1 (gray circles), IonomIM-1 (red squares), coIonomIM-1 (50%) (green diamonds), coIonomIM-1 (33%) (blue triangles), coIonomIM-1 (20%) (gold squares), and coIonomIM-1 (17%) (purple inverted triangles). For context, experimental data points are shown from ref 5, and experimental data is referenced therein: zeolites (△), MOFs (×), POPs (+), and activated carbons (▽). For each case, a leading microporous material from the experiments is highlighted (open red squares): case 4, ZIF-78.
The revised data shows that the selectivity of CO2/N2 is higher as a result of the correct modeling of the bond length of the Table S10. Case 4, Flue Gas Separation Using VSA
PIM-1 soPIM-1 carboxyPIM-1 IonomIM-1 co-IonomIM-1 co-IonomIM-1 co-IonomIM-1 co-IonomIM-1
(50%) (33%) (20%) (17%)
Nads CO2
ΔNCO2
R
[mmol/g]
[mmol/g]
[%]
αads ij
S
0.484 1.068 0.634 1.661 1.479 1.273 1.023 0.976
0.422 0.774 0.540 0.936 1.001 0.909 0.775 0.736
87.1 72.4 85.2 56.3 67.7 71.4 75.7 75.4
31 107 49 237 120 91 67 62
94 703 205 2127 647 397 243 203
© 2014 American Chemical Society
A
DOI: 10.1021/acs.langmuir.7b01551 Langmuir XXXX, XXX, XXX−XXX
