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https://doi.org/10.1038/s41524-023-01126-0
Title: | Modeling the effects of salt concentration on aqueous and organic electrolytes | Authors: | van der Lubbe, Stephanie CC Canepa, Pieremanuele |
Keywords: | Science & Technology Physical Sciences Technology Chemistry, Physical Materials Science, Multidisciplinary Chemistry Materials Science DEPENDENT STATIC PERMITTIVITY ACTIVITY-COEFFICIENTS LITHIUM-SALTS ASSOCIATION SOLVENTS WATER |
Issue Date: | 26-Sep-2023 | Publisher: | NATURE PORTFOLIO | Citation: | van der Lubbe, Stephanie CC, Canepa, Pieremanuele (2023-09-26). Modeling the effects of salt concentration on aqueous and organic electrolytes. NPJ COMPUTATIONAL MATERIALS 9 (1). ScholarBank@NUS Repository. https://doi.org/10.1038/s41524-023-01126-0 | Abstract: | Understanding the thermodynamic properties of electrolyte solutions is of vital importance for a myriad of physiological and technological applications. The mean activity coefficient γ ± is associated with the deviation of an electrolyte solution from its ideal behavior and may be obtained by combining the Debye-Hückel (DH) and Born (B) equations. However, the DH and B equations depend on the concentration and temperature-dependent static permittivity of the solution εr(c, T) and the size of the solvated ions ri, whose experimental data is often not available. Here, we use a combination of molecular dynamics and density functional theory to predict εr(c, T) and ri, which enables us to apply the DH and B equations to any technologically relevant aqueous and nonaqueous electrolyte at any concentration and temperature of interest. | Source Title: | NPJ COMPUTATIONAL MATERIALS | URI: | https://scholarbank.nus.edu.sg/handle/10635/248285 | ISSN: | 20573960 | DOI: | 10.1038/s41524-023-01126-0 |
Appears in Collections: | Staff Publications Elements |
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2023-09-26-vanderlubbe_npj.pdf | Accepted version | 1.14 MB | Adobe PDF | OPEN | Published | View/Download |
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