Molecular Simulation of the Adsorption and Diffusion in Cylindrical Nanopores: Effect of Shape and Fluid–Solid Interactions
Abstract
:1. Introduction
2. Simulation Details
3. Results
3.1. Adsorption of Trimers in Cylindrical Pores
3.2. Nematic Order Parameter
3.3. Diffusion Coefficients
4. Conclusions
Author Contributions
Funding
Acknowledgments
Conflicts of Interest
References
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Sample Availability: Not available. |
σ [nm] | ε/kb [K] | λr | λa | |
---|---|---|---|---|
Ccylinder,1-LJfluid | 0.25 | 25.00 | 11.0 | 4.0 |
Ccylinder,2-LJfluid | 0.25 | 19.30 | 11.0 | 4.0 |
Ccylinder,3-LJfluid | 0.25 | 13.80 | 11.0 | 4.0 |
LJfluid | 0.30 | 100.00 | 12.0 | 6.0 |
εfluid-wall/kb[K] | 13.80 | 19.30 | 25.00 | ||||||
---|---|---|---|---|---|---|---|---|---|
rp [nm] | 0.5 | 1.0 | 1.5 | 0.5 | 1.0 | 1.5 | 0.5 | 1.0 | 1.5 |
S | 0.69 | 0.477 | 0.45 | 0.815 | 0.506 | 0.47 | 0.86 | 0.53 | 0.48 |
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Cárdenas, H.; Müller, E.A. Molecular Simulation of the Adsorption and Diffusion in Cylindrical Nanopores: Effect of Shape and Fluid–Solid Interactions. Molecules 2019, 24, 608. https://doi.org/10.3390/molecules24030608
Cárdenas H, Müller EA. Molecular Simulation of the Adsorption and Diffusion in Cylindrical Nanopores: Effect of Shape and Fluid–Solid Interactions. Molecules. 2019; 24(3):608. https://doi.org/10.3390/molecules24030608
Chicago/Turabian StyleCárdenas, Harry, and Erich A. Müller. 2019. "Molecular Simulation of the Adsorption and Diffusion in Cylindrical Nanopores: Effect of Shape and Fluid–Solid Interactions" Molecules 24, no. 3: 608. https://doi.org/10.3390/molecules24030608