A Molecular Simulation Study of Silica/Polysulfone Mixed Matrix Membrane for Mixed Gas Separation
Abstract
:1. Introduction
2. Methodology
2.1. Simulation of Molecular Structures
2.2. Fractional Free Volume
2.3. X-ray Diffraction Pattern
2.4. Gas Transport Properties Study
2.4.1. Solubility
2.4.2. Diffusivity
2.4.3. Permeability and Selectivity
2.5. Empirical Modeling
3. Results and Discussion
3.1. Physical Properties
3.1.1. Amorphous Cell Equilibrium
3.1.2. Free Volume Characteristics
3.1.3. X-ray Diffraction (XRD)
3.2. Gas Transport Properties
3.2.1. Gas Solubility (CO2/CH4)
3.2.2. Gas Diffusivity (CO2/CH4)
3.2.3. Gas Permeability (CO2/CH4)
3.3. Empirical Modeling Results
4. Conclusions
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Acknowledgments
Conflicts of Interest
Abbreviations
Ci | The concentration of gas species i in the polymer |
Cfi | The capacity of the gas species i in the filler |
Csci | The capacity of the gas species i in the polymer |
CO2 | Carbon dioxide |
CH4 | Methane |
Kfi | Affinity constant of gas species i in the filler |
f | Fugacity of the gas species |
Di | Diffusivity coefficient of gas species i |
Dfi | Diffusion of gas species i in the filler |
Dhi | Diffusivity in Henry’s sites in the polymer |
Dci | Diffusivity in Langmuir sites in the polymer |
FFV | Fractional free volume |
H2 | Hydrogen |
Khi | Henry’s constant for gas species i in polymer |
Kci | The affinity constant for gas species i in polymer |
N | No. of molecules |
n | Exponential parameter |
N2 | Nitrogen |
O2 | Oxygen |
P | Pressure (atm) |
P(E) | The potential energy of configuration (kcal/mol) |
Pi | Permeability of the gas species i |
Q | Magnitude scattering vector |
ri | The position vector of an atom i for the mass center of the molecule (Å) |
Si | Solubility coefficient of gas species i |
Sfi | Solubility of gas species i in the filler |
STP | Standard temperature and pressure |
T | Temperature (K) |
Tg | Glass transition temperature |
Vo | The occupied volume of the polymer chains (Å3) |
Vs | The specific volume of the polymer chains (Å3) |
wt.% | Weight percent |
xi | Mole fraction of gas species i |
φ | The weight percentage of the filler (silica) |
Radiation wavelength | |
2 | Scattering angle |
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Modules | Specifications |
---|---|
Build/Geometric Optimization | Algorithm: Smart Quality: Medium Energy: 0.001 kcal/mol Force: 0.5 kcal/mol/A Max. iterations: 500 Energy: COMPASS |
Amorphous Cell | Task: Construction Quality: Medium Temperature: 308.15 K Energy: COMPASS Initial Density: 1.20 g/cm3 (CO2/CH4) |
FORCITE (Anneal) | Task: Anneal Quality: Medium Energy: COMPASS Annealing Cycles: 10 Initial Temperature: 308.15 K Final Temperature: 508.15 K Pressure: 1.013 × 10−4 kPa Time step: 1.0 fs |
FORCITE(Dynamics) | Task: Dynamics Quality: Medium Energy: COMPASS Ensemble: Canonical (NVT) and Isothermal–Iso baric (NPT) Barostat: Andersen (0.5 ps cell time constant) Thermostat: NHL (0.005 Q ratio) Time: 500 ps |
Sorption | Task: Adsorption Isotherm Method: Metropolis Quality: Medium Energy: COMPASS Pressure: 1.0 × 10−4 (kPa)–101.33 (kPa) |
FORCITE Analysis (Scatter) | Radiation: X-ray Cutoff: 8.84 Å 2-Theta: 5.00° Wavelength: 1.54178 Å (10°–45°) |
Silica Weight % | No. of Polysulfone Chains in Simulated MMM | No. of Silica Nanoparticles in Simulated MMM | Cell Length Å after Equilibration |
---|---|---|---|
15 | 1 | 1 | 23.97 Å |
20 | 2 | 3 | 30.97 Å |
25 | 1 | 2 | 25.13 Å |
30 | 3 | 5 | 36.25 Å |
Silica Weight Percentage | Simulated Density for Silica/PSF MMM (g/cm3) | Experimental Density (g/cm3) [29] | Percentage Error | Simulated Density for Silica/PSF MMM with the Inclusion of CO2, CH4 (g/cm3) |
---|---|---|---|---|
15 | 1.26 | 1.28 | 1.55% | 1.26 |
20 | 1.25 | 1.31 | 4.58% | 1.24 |
25 | 1.27 | 1.35 | 5.93% | 1.26 |
30 | 1.31 | 1.39 | 5.75% | 1.30 |
Scheme 1 | d-Spacing Å | |
---|---|---|
15 | 17.2 | 5.12 (5.25) a |
20 | 16.8 | 5.28 (5.43) a |
25 | 16.5 | 5.36 (5.43) a |
30 | 16.7 | 5.30 |
- | CO2 | CH4 |
---|---|---|
Solubility | - | - |
2.86 | 13.86 | |
39.65 | 3.21 | |
5.22 × 10−1 | 25.41 | |
0.20456 | 1.285 | |
0.04477 | 15.376 | |
Permeability | - | - |
2.865 | 13.8612 | |
39.659 | 3.210 | |
5.22 × 10−1 | 25.41 | |
0.204 | 1.285 | |
0.044 | 15.37 | |
5.050 | 6.446 | |
1.130 | 3.91 × 10−1 | |
1.023 | 1.493 |
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Asif, K.; Lock, S.S.M.; Taqvi, S.A.A.; Jusoh, N.; Yiin, C.L.; Chin, B.L.F.; Loy, A.C.M. A Molecular Simulation Study of Silica/Polysulfone Mixed Matrix Membrane for Mixed Gas Separation. Polymers 2021, 13, 2199. https://doi.org/10.3390/polym13132199
Asif K, Lock SSM, Taqvi SAA, Jusoh N, Yiin CL, Chin BLF, Loy ACM. A Molecular Simulation Study of Silica/Polysulfone Mixed Matrix Membrane for Mixed Gas Separation. Polymers. 2021; 13(13):2199. https://doi.org/10.3390/polym13132199
Chicago/Turabian StyleAsif, Khadija, Serene Sow Mun Lock, Syed Ali Ammar Taqvi, Norwahyu Jusoh, Chung Loong Yiin, Bridgid Lai Fui Chin, and Adrian Chun Minh Loy. 2021. "A Molecular Simulation Study of Silica/Polysulfone Mixed Matrix Membrane for Mixed Gas Separation" Polymers 13, no. 13: 2199. https://doi.org/10.3390/polym13132199