Computational Screening of Metal–Organic Framework Membranes for the Separation of 15 Gas Mixtures
Abstract
:1. Introduction
2. Model and Methods
2.1. Model
2.2. Methods
3. Results
3.1. Map for Project Structure
3.2. Feature Descriptors and Performance Metrics
3.3. Machine Learning
3.4. Best CoRE-MOFMs
4. Conclusion
Supplementary Materials
Author Contributions
Funding
Acknowledgments
Conflicts of Interest
References
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ML | R Values | RMSE | ||||
---|---|---|---|---|---|---|
PC1 | PC2 | PC3 | PC1 | PC2 | PC3 | |
DT | 0.80 | 0.89 | 0.62 | 0.081 | 1.190 | 0.601 |
RF | 0.81 | 0.93 | 0.72 | 0.080 | 1.000 | 0.700 |
SVM | 0.79 | 0.89 | 0.63 | 0.080 | 1.210 | 0.790 |
BPNN | 0.74 | 0.87 | 0.60 | 0.090 | 1.230 | 0.820 |
No. | i/j | CSD code | LCD (Å) | φ | VSA (m2/cm3) | PLD (Å) | ρ (g/m3) | PSD% | Pi (Barrer) | Pj (Barrer) | Sperm(i/j) |
---|---|---|---|---|---|---|---|---|---|---|---|
1 | CO2/CH4 | XUZDUS c | 4.25 | 0.16 | 15.50 | 2.99 | 1.82 | 3.31 | 1.26 × 109 | 1.75 × 103 | 7.16 × 105 |
XEJXER | 4.12 | 0.19 | 4.33 | 3.58 | 1.60 | 0 | 1.33 × 108 | 9.26 × 102 | 1.44 × 105 | ||
2 | CO2/N2 | ELUQIM06 | 2.89 | 0.04 | 0 | 2.41 | 1.80 | 100 | 7.20 × 106 | 7.72 × 102 | 9.32 × 103 |
NHBZZN10 | 3.41 | 0.08 | 0 | 2.94 | 1.54 | 68.84 | 1.57 × 104 | 2.32 × 102 | 67.63 | ||
3 | H2/CO2 | TUMGOX a | 3.47 | 0.27 | 0 | 2.61 | 1.87 | 54.55 | 7.75 × 103 | 1.76 × 103 | 4.39 |
HEDCEA | 4.76 | 0.27 | 226.10 | 2.93 | 1.28 | 2.15 | 2.35 × 103 | 5.95 × 102 | 3.95 | ||
4 | H2S/CH4 | SEYFAE | 4.14 | 0.28 | 87.08 | 3.31 | 2.03 | 0.43 | 5.57 × 104 | 7.32 × 102 | 76.12 |
GUXPUL | 2.79 | 0.02 | 0 | 2.58 | 1.60 | 100 | 4.11 × 104 | 3.15 × 103 | 13.07 | ||
5 | H2/CH4 | TESGUU | 4.82 | 0.26 | 338.16 | 3.58 | 1.92 | 0 | 8.90 × 102 | 0.07 | 1.20 × 104 |
ZIJVOF | 5.29 | 0.43 | 622.86 | 3.32 | 1.23 | 0.10 | 9.35 × 102 | 0.10 | 9.37 × 103 | ||
6 | H2/O2 | TOWPAY b | 3.47 | 0.27 | 0 | 2.61 | 1.87 | 54.55 | 7.75 × 103 | 1.89 × 103 | 4.10 |
POWBIO | 4.34 | 0.19 | 142.64 | 2.60 | 3.66 | 1.54 | 4.56 × 103 | 1.18 × 103 | 3.87 | ||
7 | CO2/H2S | FAPYEA | 2.53 | 0.00 | 0 | 2.46 | 1.58 | 100 | 1.93 × 109 | 5.11 × 105 | 3.78 × 103 |
XUZDUS c | 4.25 | 0.16 | 15.50 | 2.99 | 1.82 | 3.31 | 1.26 × 109 | 6.80 × 106 | 1.85 × 102 | ||
8 | H2/N2 | TUMGOX a | 3.47 | 0.27 | 0 | 2.61 | 1.87 | 54.55 | 7.75 × 103 | 2.01 × 103 | 3.85 |
DIMQOH | 4.69 | 0.42 | 626.81 | 3.15 | 1.40 | 2.97 | 3.80 × 103 | 1.12 × 103 | 3.39 | ||
9 | He/N2 | TUMGOX a | 3.47 | 0.27 | 0 | 2.61 | 1.87 | 54.55 | 7.11 × 103 | 2.01 × 103 | 3.53 |
COWXOC d | 5.83 | 0.30 | 517.90 | 2.91 | 1.28 | 0.57 | 7.79 × 103 | 2.43 × 103 | 3.21 | ||
10 | He/H2 | BUYNAL | 4.62 | 0.47 | 617.88 | 3.97 | 0.92 | 0 | 20.34 | 5.12 | 3.97 |
VULKOD | 5.02 | 0.33 | 489.24 | 3.96 | 1.40 | 0.95 | 25.60 | 6.52 | 3.93 | ||
11 | He/CH4 | YEKWOC e | 8.21 | 0.50 | 1099.57 | 3.05 | 1.28 | 0 | 1.21 × 102 | 0.11 | 1.15 × 103 |
COXFOL | 5.01 | 0.33 | 403.58 | 3.19 | 1.43 | 1.70 | 3.24 × 102 | 7.48 | 43.32 | ||
12 | N2/CH4 | YEKWOC e | 8.21 | 0.50 | 1099.57 | 3.05 | 1.28 | 0 | 6.82 × 103 | 0.11 | 6.44 × 104 |
BAHGUN04 | 4.27 | 0.26 | 108.86 | 3.29 | 1.49 | 0 | 6.24 × 105 | 11.11 | 5.62 × 104 | ||
13 | He/CO2 | PUPNAQ | 3.59 | 0.15 | 0 | 2.70 | 1.44 | 32.37 | 38.34 | 4.11 | 9.33 |
TUMGOX a | 3.47 | 0.27 | 0 | 2.61 | 1.87 | 54.55 | 7.11 × 103 | 1.76 × 103 | 4.03 | ||
14 | O2/N2 | GETXAG | 3.33 | 0.10 | 0 | 2.61 | 1.54 | 99.99 | 1.11 × 104 | 3.17 × 103 | 3.48 |
GOLQII | 3.73 | 0.14 | 9.74 | 3.37 | 2.17 | 0 | 8.32 × 102 | 2.48 × 102 | 3.35 | ||
15 | He/O2 | COWXOC d | 5.83 | 0.30 | 517.90 | 2.91 | 1.28 | 0.57 | 7.79 × 103 | 2.07 × 103 | 3.76 |
TOWPAY b | 3.47 | 0.27 | 0 | 2.61 | 1.87 | 54.55 | 7.11 × 103 | 1.89 × 103 | 3.76 |
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Yang, W.; Liang, H.; Peng, F.; Liu, Z.; Liu, J.; Qiao, Z. Computational Screening of Metal–Organic Framework Membranes for the Separation of 15 Gas Mixtures. Nanomaterials 2019, 9, 467. https://doi.org/10.3390/nano9030467
Yang W, Liang H, Peng F, Liu Z, Liu J, Qiao Z. Computational Screening of Metal–Organic Framework Membranes for the Separation of 15 Gas Mixtures. Nanomaterials. 2019; 9(3):467. https://doi.org/10.3390/nano9030467
Chicago/Turabian StyleYang, Wenyuan, Hong Liang, Feng Peng, Zili Liu, Jie Liu, and Zhiwei Qiao. 2019. "Computational Screening of Metal–Organic Framework Membranes for the Separation of 15 Gas Mixtures" Nanomaterials 9, no. 3: 467. https://doi.org/10.3390/nano9030467