Sorption and Diffusion of Water Vapor and Carbon Dioxide in Sulfonated Polyaniline as Chemical Sensing Materials
Abstract
:1. Introduction
2. Materials and Methods
2.1. Atomistic Models
2.2. Simulation
3. Results and Discussion
4. Conclusions
Acknowledgments
Author Contributions
Conflicts of Interest
References
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Geometry Optimization | Equilibration Process of Structure | ||
---|---|---|---|
Forefield: COMPASS | Step | Simulation conditions | Time (ps) |
Quality: Fine | |||
Summation method: Ewald for electrostatic and atom base for van der Waals (vdW) | 1 | NPT, 1 GPa, 298 K | 20 |
Cutoff distance: 10.5 Å for sorption and 15.5 Å for diffusion | 2 | NPT, 0.5 GPa, 298 K | 50 |
Algorithm: smart | 3 | NPT, 0.0001 GPa, 298 K | 200 |
‘Fine’ convergence tolerance | 4 | A stepwise procedure of NVT of heating from 298 K to 698 K and cooling from 698 K down to 298 K by a step of 50 K | 50 ps/stepwise |
5 cycles | |||
Energy (kcal/mol): 1 × 10−4 | 5 | NPT, 1 atm, 298 K | 1000 |
Buffer width: 0.5 Å | The total simulation time for the equilibration process is 5.27 ns | ||
Spline width: 1 Å | MD simulation for CO2 diffusion in the polymer system | ||
Displacement (Å): 5 × 10−5 | NVT, 298 K | 7000 | |
Max. iterations: 50,000 |
Species | ΔEad (eV) | Q (|e|) | B (eV) |
---|---|---|---|
EB-PANI | 1.44 | ||
Na-SPANI (I) | 1.44 | ||
Na-SPANI (II) | 1.30 | ||
Na-SPANI (III) | 1.29 | ||
EB-PANI CO2_1 | −0.054 | −0.001 | 1.43 |
EB-PANI CO2_2 | −0.082 | −0.001 | 1.45 |
Na-SPANI (I) CO2_1 | −0.115 | −0.006 | 1.42 |
Na-SPANI (I) CO2_2 | −0.111 | −0.005 | 1.42 |
Na-SPANI (II) CO2_1 | −0.112 | −0.005 | 1.33 |
Na-SPANI (II) CO2_2 | −0.32 | 0.013 | 1.33 |
Na-SPANI (III) CO2_1 | −0.189 | −0.006 | 1.34 |
Na-SPANI (III) CO2_2 | −0.564 | 0.014 | 1.34 |
EB-PANI H2O_1 | −0.435 | −0.017 | 1.46 |
EB-PANI H2O_2 | −0.463 | −0.014 | 1.42 |
Na-SPANI (I) H2O_1 | −0.501 | −0.015 | 1.42 |
Na-SPANI (I) H2O_2 | −0.587 | −0.014 | 1.42 |
Na-SPANI (II) H2O_1 | −0.491 | −0.011 | 1.33 |
Na-SPANI (II) H2O_2 | −0.899 | 0.021 | 1.32 |
Na-SPANI (III) H2O_1 | −1.06 | −0.013 | 1.24 |
Na-SPANI (III) H2O_2 | −1.188 | 0.014 | 1.36 |
Polymers | Sincreasing |
---|---|
Na-SPANI (I)/EB-PANI | 41.4 |
Na-SPANI (II)/EB-PANI | 171.3 |
Na-SPANI (III)/EB-PANI | 355.7 |
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Liang, Q.; Jiang, J.; Ye, H.; Yang, N.; Cai, M.; **ao, J.; Chen, X. Sorption and Diffusion of Water Vapor and Carbon Dioxide in Sulfonated Polyaniline as Chemical Sensing Materials. Sensors 2016, 16, 606. https://doi.org/10.3390/s16050606
Liang Q, Jiang J, Ye H, Yang N, Cai M, **ao J, Chen X. Sorption and Diffusion of Water Vapor and Carbon Dioxide in Sulfonated Polyaniline as Chemical Sensing Materials. Sensors. 2016; 16(5):606. https://doi.org/10.3390/s16050606
Chicago/Turabian StyleLiang, Qiuhua, Junke Jiang, Huaiyu Ye, Ning Yang, Miao Cai, **g ** Chen. 2016. "Sorption and Diffusion of Water Vapor and Carbon Dioxide in Sulfonated Polyaniline as Chemical Sensing Materials" Sensors 16, no. 5: 606. https://doi.org/10.3390/s16050606