Estimation of CO2 Separation Performances through CHA-Type Zeolite Membranes Using Molecular Simulation
Abstract
:1. Introduction
2. Theory
2.1. Molecular Simulation
2.2. Gas permeation through Zeolite Layer
2.3. Mass Transfer in the Support Tube
3. Methods
3.1. Adsorption on Zeolites
3.2. Diffusion in Zeolite
4. Results and Discussion
4.1. Adsorption Isotherms
4.2. Diffusivities
4.3. CO2 Separation Performance
5. Conclusions
Author Contributions
Funding
Institutional Review Board Statement
Data Availability Statement
Conflicts of Interest
Nomenclature
a | Amount adsorbed at saturation (mol kg−1) |
b | Langmuir constant (Pa−1) |
B | Mobility as defined by Equation (11) |
C | Concentration (mol m−3) |
D | Diffusivity (m2 s−1) |
E | Activation energy (kJ mol−1) |
J | Permeation flux (mol m−2 s−1 Pa−1) |
kb | Force constant for bond-stretching (kJ mol−1 m−2) |
kθ | Force constant for angle-bending (kJ mol−1 rad−2) |
L | Thickness (m) |
M | Molecular mass (g mol−1) |
p | Partial pressure (Pa) |
Q | Partial atomic charge (e) |
q | Amount of adsorbed (mol kg−1) |
r | Distance (m) |
R | Gas constant (=8.314 J K−1 mol−1) |
T | Temperature (K) |
V | Diffusion volume (cm3) |
Symbols | |
Γ | Thermodynamic factor defined by Equation (14) |
δ | Kronecker delta (dimensionless) |
ε | Porosity (dimensionless) |
ε0 | Vacuum permittivity (=8.85 × 10−12 F m−1) |
Φ | Interaction potential energy (kJ mol−1) |
ϕ | Depth of potential (kJ mol−1) |
θ | Binding angle (rad) |
Θ | Surface coverage (dimensionless) |
ρ | Density of zeolite (kg m−3) |
σ | Distance at zero-potential energy (m) |
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Molecule | Element | σ (nm) | ε/k (K) | q (e) | Ref. |
---|---|---|---|---|---|
CH4 | C | 0.3730 | 148.0 | 0 | [33] |
H | --- | --- | 0 | ||
CO2 | C | 0.2757 | 28.1 | 0.6512 | [32] |
O | 0.3033 | 80.5 | −0.3256 | ||
Zeolite | Si | 0.2970 | 32.0 | 1.413 | [29] |
Al | 0.3140 | 24.0 | 1.072 | ||
O(Si–O–Si) | 0.3011 | 52.0 | −0.7065 | ||
O(Si–O–Al) | 0.3011 | 55.0 | −0.8712 | ||
Na | 0.3230 | 234.1 | 1.000 |
Unit | CO2 | CH4 | |
---|---|---|---|
ai* | mol kg−1 | 1.24 | 1.92 |
Ea | kJ mol−1 | 3.8 | 1.6 |
bi* | kPa−1 | 5.53 × 10−6 | 3.57 × 10−6 |
Eb | kJ mol−1 | 20.0 | 15.0 |
Unit | CO2 | CH4 | |
---|---|---|---|
Di* | m2 s−1 | 3.8 × 10−8 | 7.2 × 10−9 |
Ed | kJ mol−1 | 11.4 | 4.8 |
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Hasegawa, Y.; Natsui, M.; Abe, C.; Ikeda, A.; Lundin, S.-T.B. Estimation of CO2 Separation Performances through CHA-Type Zeolite Membranes Using Molecular Simulation. Membranes 2023, 13, 60. https://doi.org/10.3390/membranes13010060
Hasegawa Y, Natsui M, Abe C, Ikeda A, Lundin S-TB. Estimation of CO2 Separation Performances through CHA-Type Zeolite Membranes Using Molecular Simulation. Membranes. 2023; 13(1):60. https://doi.org/10.3390/membranes13010060
Chicago/Turabian StyleHasegawa, Yasuhisa, Mayumi Natsui, Chie Abe, Ayumi Ikeda, and Sean-Thomas B. Lundin. 2023. "Estimation of CO2 Separation Performances through CHA-Type Zeolite Membranes Using Molecular Simulation" Membranes 13, no. 1: 60. https://doi.org/10.3390/membranes13010060