Partition and selectivity of electrolytes in cylindrical nanopores with heterogeneous surface chargeShow others and affiliations
2021 (English)In: Journal of Molecular Liquids, ISSN 0167-7322, E-ISSN 1873-3166, Vol. 340, article id 116839Article in journal (Refereed) Published
Abstract [en]
In this work, ion partitioning and selectivity in cylindrical nanopores with heterogeneous surface charges at equilibrium with reservoirs are investigated by a two-dimensional (2D) classical density functional theory (DFT). We present an efficient numerical method for the large 2D system in which the fast Hankel transform and fast Fourier transform are used to calculate convolution integrals, and a hybrid method of Picard iteration and Anderson mixing is used to solve the Euler-Lagrange equations. The performance of the 2D DFT is tested by calculating the profiles of a model electrolyte in long homogeneous cylindrical nanopores. The profiles from the 2D DFT model matches well with those from a 1D DFT, and the computing time of the hybrid iteration algorithm is six times shorter than that of pure Picard iteration. We apply the model to electrolytes in cylindrical nanopores with heterogeneous surface charges. It is found that the ion adsorption and selectivity are strongly affected by the surface charge pattern, the magnitude of the surface charge, the size of charged domains on the surface, and the pore size.
Place, publisher, year, edition, pages
Elsevier, 2021. Vol. 340, article id 116839
Keywords [en]
Density functional theory, Cylindrical nanopores, Numerical method, Heterogeneous surface, Ion selectivity
National Category
Physical Chemistry
Research subject
Energy Engineering
Identifiers
URN: urn:nbn:se:ltu:diva-86257DOI: 10.1016/j.molliq.2021.116839ISI: 000696603300098Scopus ID: 2-s2.0-85109427224OAI: oai:DiVA.org:ltu-86257DiVA, id: diva2:1577293
Note
Validerad;2021;Nivå 2;2021-09-30 (alebob);
Forskningsfinansiär: National Natural Science Foundation of China (21606096)
2021-07-022021-07-022021-10-04Bibliographically approved