Molecular Dynamics Simulations of Ion Drift in Nanochannel Water Flow
Abstract
:1. Introduction
2. Materials and Methods
2.1. Channel Description
2.2. Ion Separation
3. Results
3.1. Effect of the Channel Width
3.2. Effect of the Electric Field Magnitude
3.3. Channel Length and Volumetric Flow Calculations
4. Discussion
5. Conclusions
Author Contributions
Funding
Conflicts of Interest
References
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Lx × Ly × Lz | h | a | NH2O | NC |
---|---|---|---|---|
3.0 × 3.0 × 2.5 nm | 1.5 nm | 0.6 nm | 432 | 722 |
3.0 × 3.0 × 3.0 nm | 2.0 nm | 0.8 nm | 594 | 722 |
3.0 × 3.0 × 3.5 nm | 2.5 nm | 1.0 nm | 729 | 722 |
4.5 × 4.7 × 14.7 nm | 13.5 nm | 5.4 nm | 8640 | 3654 |
Atom Pair | ε [kcal/mol] | σ [Å] | Mass [a.u] |
---|---|---|---|
H–H | 0.000 | 0.000 | 1.008 |
O–O | 0.155 | 3.166 | 15.990 |
C–C | 0.056 | 3.400 | 12.010 |
Cl–Cl | 0.107 | 4.446 | 35.450 |
Na–Na | 1.607 | 1.897 | 22.990 |
Simulation Parameters | Percentage of Removal | |||||
---|---|---|---|---|---|---|
h (nm) | E (V/Å) | c (%) | t (ns) | Fext (kcal/molÅ) | Na+ | Cl− |
1.5 | 2.0 | 1.39 | 10 | 0.025 | 0 | 0 |
1.5 | 2.0 | 1.39 | 15 | 0.025 | 33 | 66 |
1.5 | 2.0 | 1.39 | 20 | 0.025 | 100 | 100 |
2.0 | 2.0 | 1.35 | 10 | 0.025 | 0 | 0 |
2.0 | 2.0 | 1.35 | 15 | 0.025 | 100 | 100 |
2.0 | 2.0 | 1.35 | 20 | 0.025 | 100 | 100 |
2.5 | 2.0 | 1.37 | 10 | 0.025 | 60 | 80 |
2.5 | 2.0 | 1.37 | 15 | 0.025 | 100 | 80 |
2.5 | 2.0 | 1.37 | 20 | 0.025 | 100 | 100 |
13.5 | 0.1 | 1.39 | 15 | 0.025 | 82 | 90 |
13.5 | 1.0 | 1.39 | 15 | 0.025 | 93 | 93 |
13.5 | 2.0 | 1.39 | 15 | 0.025 | 87 | 87 |
13.5 | 3.0 | 1.39 | 15 | 0.025 | 93 | 90 |
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Sofos, F.; Karakasidis, T.; Sarris, I.E. Molecular Dynamics Simulations of Ion Drift in Nanochannel Water Flow. Nanomaterials 2020, 10, 2373. https://doi.org/10.3390/nano10122373
Sofos F, Karakasidis T, Sarris IE. Molecular Dynamics Simulations of Ion Drift in Nanochannel Water Flow. Nanomaterials. 2020; 10(12):2373. https://doi.org/10.3390/nano10122373
Chicago/Turabian StyleSofos, Filippos, Theodoros Karakasidis, and Ioannis E. Sarris. 2020. "Molecular Dynamics Simulations of Ion Drift in Nanochannel Water Flow" Nanomaterials 10, no. 12: 2373. https://doi.org/10.3390/nano10122373