Effects of channel size, wall wettability, and electric field strength on ion removal from water in nanochannels
Abstract Molecular dynamics simulations are employed to estimate the effect of nanopore size, wall wettability, and the external field strength on successful ion removal from water solutions. It is demonstrated that the presence of ions, along with the additive effect of an external electric field,...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
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Nature Portfolio
2022-01-01
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| Series: | Scientific Reports |
| Online Access: | https://doi.org/10.1038/s41598-021-04620-x |
| _version_ | 1828138497659109376 |
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| author | Filippos Sofos Theodoros E. Karakasidis Ioannis E. Sarris |
| author_facet | Filippos Sofos Theodoros E. Karakasidis Ioannis E. Sarris |
| author_sort | Filippos Sofos |
| collection | DOAJ |
| description | Abstract Molecular dynamics simulations are employed to estimate the effect of nanopore size, wall wettability, and the external field strength on successful ion removal from water solutions. It is demonstrated that the presence of ions, along with the additive effect of an external electric field, constitute a multivariate environment that affect fluidic interactions and facilitate, or block, ion drift to the walls. The potential energy is calculated across every channel case investigated, indicating possible ion localization, while electric field lines are presented, to reveal ion routing throughout the channel. The electric field strength is the dominant ion separation factor, while wall wettability strength, which characterizes if the walls are hydrophobic or hydrophilic has not been found to affect ion movement significantly at the scale studied here. Moreover, the diffusion coefficient values along the three dimensions are reported. Diffusion coefficients have shown a decreasing tendency as the external electric field increases, and do not seem to be affected by the degree of wall wettability at the scale investigated here. |
| first_indexed | 2024-04-11T18:36:43Z |
| format | Article |
| id | doaj.art-b8fec9db092a481087ff06de67bbf9b3 |
| institution | Directory Open Access Journal |
| issn | 2045-2322 |
| language | English |
| last_indexed | 2024-04-11T18:36:43Z |
| publishDate | 2022-01-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | Scientific Reports |
| spelling | doaj.art-b8fec9db092a481087ff06de67bbf9b32022-12-22T04:09:14ZengNature PortfolioScientific Reports2045-23222022-01-0112111210.1038/s41598-021-04620-xEffects of channel size, wall wettability, and electric field strength on ion removal from water in nanochannelsFilippos Sofos0Theodoros E. Karakasidis1Ioannis E. Sarris2Condensed Matter Physics Laboratory, Physics Department, University of ThessalyCondensed Matter Physics Laboratory, Physics Department, University of ThessalyDepartment of Mechanical Engineering, University of West AtticaAbstract Molecular dynamics simulations are employed to estimate the effect of nanopore size, wall wettability, and the external field strength on successful ion removal from water solutions. It is demonstrated that the presence of ions, along with the additive effect of an external electric field, constitute a multivariate environment that affect fluidic interactions and facilitate, or block, ion drift to the walls. The potential energy is calculated across every channel case investigated, indicating possible ion localization, while electric field lines are presented, to reveal ion routing throughout the channel. The electric field strength is the dominant ion separation factor, while wall wettability strength, which characterizes if the walls are hydrophobic or hydrophilic has not been found to affect ion movement significantly at the scale studied here. Moreover, the diffusion coefficient values along the three dimensions are reported. Diffusion coefficients have shown a decreasing tendency as the external electric field increases, and do not seem to be affected by the degree of wall wettability at the scale investigated here.https://doi.org/10.1038/s41598-021-04620-x |
| spellingShingle | Filippos Sofos Theodoros E. Karakasidis Ioannis E. Sarris Effects of channel size, wall wettability, and electric field strength on ion removal from water in nanochannels Scientific Reports |
| title | Effects of channel size, wall wettability, and electric field strength on ion removal from water in nanochannels |
| title_full | Effects of channel size, wall wettability, and electric field strength on ion removal from water in nanochannels |
| title_fullStr | Effects of channel size, wall wettability, and electric field strength on ion removal from water in nanochannels |
| title_full_unstemmed | Effects of channel size, wall wettability, and electric field strength on ion removal from water in nanochannels |
| title_short | Effects of channel size, wall wettability, and electric field strength on ion removal from water in nanochannels |
| title_sort | effects of channel size wall wettability and electric field strength on ion removal from water in nanochannels |
| url | https://doi.org/10.1038/s41598-021-04620-x |
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