Exploring the Mechanism of Ionic Liquids to Improve the Extraction Efficiency of Essential Oils Based on Density Functional Theory and Molecular Dynamics Simulation
Abstract
:Highlights
- According to the design of the experiment (DoE), multivariate analysis models were used to optimize the critical process parameters combined with multi-objective optimization.
- Based on the optimized operating conditions, the MILT-HD method not only enhances the extraction efficiency from Amomi fructus but also reduces energy demands and CO2 emissions.
- Based on the density functional theoretical (DFT) and molecular dynamics (MD) simulations, the mechanisms for ionic liquids (ILs) to improve the extraction efficiency of essential oil was comprehensively revealed.
Abstract
1. Introduction
2. Experiment
2.1. Materials and Chemicals
2.2. Extraction Process
2.3. Experimental Design of Extraction Process
2.3.1. Kinetic Model
2.3.2. DoE for MILT-HD
2.4. GC-MS Analysis of Essential Oil
2.5. Fourier Transforms Infrared Spectroscopy (FTIR)
2.6. Scanning Electron Microscopy (SEM)
2.7. Calculation Method of Quantum Chemical
2.8. Molecular Dynamics Simulation
2.9. Data Analysis
3. Results and Discussion
3.1. Determination of the Key Operating Parameters Affecting the Extraction Process
3.1.1. Key Parameters Affecting the Yt50
3.1.2. Analysis of Response Surface for the Yt50
3.1.3. Multiple Response Optimization and Verification
3.2. Comparison of Extraction Efficiency
3.3. GC-MS Analysis
3.4. Mechanism Analysis of ILs
3.4.1. Cleavage Cellulose Chain
3.4.2. Structure Change of Cellulose in the BmimCl and Water
3.4.3. H-Bond Change in the Cellulose Dissolving Process
3.4.4. Supposed Mechanism of Ionic Liquids in Improving the Extraction Efficiency
4. Conclusions
Supplementary Materials
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Conflicts of Interest
Sample Availability
References
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Runs | Process Parameters | ||
---|---|---|---|
X1 (%) | X2 (min) | X3 (W) | |
1 | 90 | 4 | 240 |
2 | 50 | 4 | 240 |
3 | 70 | 4 | 160 |
4 | 70 | 2 | 80 |
5 | 90 | 2 | 160 |
6 | 50 | 2 | 160 |
7 | 50 | 4 | 80 |
8 | 90 | 4 | 80 |
9 | 70 | 6 | 240 |
10 | 50 | 6 | 160 |
11 | 70 | 4 | 160 |
12 | 70 | 6 | 80 |
13 | 70 | 4 | 160 |
14 | 90 | 6 | 160 |
15 | 70 | 2 | 240 |
Source | Sum of Square | DF | Mean Square | F Value | p-Value | Significance |
---|---|---|---|---|---|---|
Model | 7.50 | 7 | 1.07 | 68.78 | <0.0001 | Significant |
X1 | 0.26 | 1 | 0.26 | 16.82 | 0.0046 | Significant |
X2 | 2.67 | 1 | 2.67 | 171.10 | <0.0001 | Significant |
X3 | 2.70 | 1 | 2.70 | 173.49 | <0.0001 | Significant |
X2 X3 | 0.098 | 1 | 0.098 | 6.31 | 0.0403 | Significant |
X12 | 0.70 | 1 | 0.70 | 44.63 | 0.0003 | Significant |
X22 | 1.10 | 1 | 1.10 | 70.88 | <0.0001 | Significant |
X32 | 0.20 | 1 | 0.20 | 12.69 | 0.0092 | Significant |
Residual | 0.11 | 7 | 0.016 | Significant | ||
Lack of fit | 0.089 | 5 | 0.018 | 1.8 | 0.3947 | Not significant |
R2 | 0.9857 |
X1 (%) | X2 (min) | X3 (W) | Yeo (%) | Yt50 (%) | k (% min−1) | Desirability | |
---|---|---|---|---|---|---|---|
Predicted | 74.00 | 4.24 | 233.12 | 3.611 | 3.842 | 0.194 | 1.00 |
Experimental | 74.00 | 4.25 | 240.00 | 3.753 ± 0.119 | 3.720 ± 0.164 | 0.188 ± 0.0045 | |
RE (%) | 3.78 | −3.28 | −3.19 |
MILT-HD | HD | ||
---|---|---|---|
Pretreatment | Hydrodistillation | Hydrodistillation | |
Heating Method | Microwave | Electric stove | Electric stove |
Effective electric power (W) | 390 | 600 | 600 |
Time consumption (h) | 0.0707 | 1.17 | 4 |
Electricity consumption (kW·h) | 0.0276 | 0.702 | 2.4 |
Total electricity consumption (kW·h) | 0.730 | 2.4 | |
Yield of essential oil (mL/g) | 0.0375 | 0.0302 | |
Yield of essential oil per kilowatt hour (mL/g/(kW·h)) | 0.0514 | 0.0126 | |
Environmental impact (g CO2 emission) | 584.0 | 1920 |
No. | Components | Molecular Formula | Relative Contents (%) | |
---|---|---|---|---|
HD | MILT-HD | |||
1 | Pinene | C10H16 | 1.530 | 1.620 |
2 | Camphene | C10H16 | 8.333 | 7.323 |
3 | Myrcene | C10H16 | 2.927 | 2.853 |
4 | Phellandrene | C10H16 | 0.197 | 0.200 |
5 | Limonene | C10H16 | 7.540 | 7.437 |
6 | Terpinolene | C10H16 | 0.110 | 0.280 |
7 | Linalool | C10H18O | 0.467 | 0.403 |
8 | Camphor | C10H16O | 29.183 | 29.477 |
9 | Borneol | C10H18O | 2.517 | 2.347 |
10 | Bornyl acetate | C12H20O2 | 44.390 | 41.343 |
11 | Caryophyllene | C15H24 | 0.087 | 0.597 |
12 | Cadinene | C15H24 | 0.070 | 0.543 |
Total% | 97.35 | 94.42 |
E (kJ/mol) | Water | C4mim+ | Cl− |
---|---|---|---|
Ecoul | −5346.40 | −1058.52 | −6698.34 |
EL-J | −681.03 | −3302.19 | 581.132 |
Etotal | −6027.43 | −4360.71 | −6117.21 |
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Luo, X.; Wang, F.; Wang, G.; Li, H. Exploring the Mechanism of Ionic Liquids to Improve the Extraction Efficiency of Essential Oils Based on Density Functional Theory and Molecular Dynamics Simulation. Molecules 2022, 27, 5515. https://doi.org/10.3390/molecules27175515
Luo X, Wang F, Wang G, Li H. Exploring the Mechanism of Ionic Liquids to Improve the Extraction Efficiency of Essential Oils Based on Density Functional Theory and Molecular Dynamics Simulation. Molecules. 2022; 27(17):5515. https://doi.org/10.3390/molecules27175515
Chicago/Turabian StyleLuo, Xiaorong, Fen Wang, Guihua Wang, and Hui Li. 2022. "Exploring the Mechanism of Ionic Liquids to Improve the Extraction Efficiency of Essential Oils Based on Density Functional Theory and Molecular Dynamics Simulation" Molecules 27, no. 17: 5515. https://doi.org/10.3390/molecules27175515