A hybrid theoretical method for predicting electrokinetic energy conversion in nanochannels

Literature Information

Publication Date 2020-03-30
DOI 10.1039/D0CP00997K
Impact Factor 3.676
Authors

Xiaoyu Hu, Xian Kong, Diannan Lu, Jianzhong Wu


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Abstract

The traditional methods to predict electrokinetic energy conversion (EKEC) in nanochannels are mostly based on the Navier–Stokes (NS) equation for ionic flow and the Poisson–Boltzmann (PB) equation for charge distributions, which is questionable for ion transport through highly charged nanochannels. In this work, the classical density functional theory (cDFT) is used together with molecular dynamics (MD) simulation and the Navier–Stokes (NS) equation to predict the electrical current and the thermodynamic efficiency of electrokinetic energy conversion in nanochannels. By introducing numerical results for the slip length calculated from MD simulation, a significant increase of the electrokinetic current is predicted in comparison to that obtained from the traditional electrokinetic equations with the non-slip boundary condition, leading to the theoretical predictions of the thermodynamic efficiency for electrokinetic energy conversion in nanochannels in good agreement with recent experiments. The hybrid method predicts that maximum electrokinetic efficiency can be achieved by tuning the channel height and solution conditions including electrolyte concentrations, ion valences, and surface energies. The theoretical results provide new insights into pressure-driven electrical energy generation processes and helpful guidelines for engineering design and optimization of electrokinetic energy conversion.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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