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Additional Supporting Information may be found in the online version of this article.

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Figure S1. Geometry structures of the possible local minimums for the ion-H2S systems and with the interaction energy in Table S1

Figure S2. Geometry structures of NIILs for different anion sites relative to cation and with the interaction energy in Table S3

Figure S3. Geometry structures of NIILs for different CH4 sites relative to NIILs and with the hydrogen bond length in Angstrom and the interaction energy shown in Table S5

Figure S4. Relationship between log(MSD) and log(t) for the NIIL-H2S-CH4 systems: (a) [bmim]MeSO4; (b) [bmim]LAC; (c) [bhmim]MeSO4; (d) [bhmim]LAC; (e) [hbmim]MeSO4; and (f) [hbmim]LAC

Table S1. Interaction energy (ΔEI-S, kcal/mol) of ions in NIILs and H2S calculated at different basis levels of PW91/DNP, PW91/TNP and PBE/TNP according to the geometry structures of the possible local minimums for the ion-H2S systems in Figure S1

Table S2. The Henry's law constants of CO2 in the imidazolium-based ILs predicted by COSMO-RS at 298.15 K

Table S3. Interaction energy (ΔEA-C, kcal/mol) of cation and anion in NIILs calculated at different basis levels of PW91/DNP, PW91/TNP and PBE/TNP for different anion sites relative to cation according to Figure S2

Table S4. Interaction energy (ΔEIL-S, kcal/mol) between NIIL and H2S with hydrogen bonding calculated at different basis levels of PW91/DNP, PW91/TNP and PBE/TNP for different H2S sites relative to NIIL according to Figure 2

Table S5. Interaction energy (ΔEIL-M, kcal/mol) between NIIL and CH4 with hydrogen bonding calculated at different basis levels of PW91/DNP, PW91/TNP and PBE/TNP for different CH4 sites relative to NIIL

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