Molecular insights on Ca<sup>2+</sup>/Na<sup>+</sup> separation via graphene-based nanopores: The role of electrostatic interactions to ionic dehydration

Yumeng Zhang; Yingying Zhang; Xueling Pan; Yao Qin; Jiawei Deng; Shanshan Wang; Qingwei Gao; Yudan Zhu; Zhuhong Yang; Xiaohua Lu

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Molecular insights on Ca²⁺/Na⁺ separation via graphene-based nanopores: The role of electrostatic interactions to ionic dehydration

Fluid Dynamics and Transport Phenomena | Updated：2026-01-06

- Molecular insights on Ca²⁺/Na⁺ separation via graphene-based nanopores: The role of electrostatic interactions to ionic dehydration
- Chinese Journal of Chemical Engineering Vol. 41, Issue 1, Pages: 220-229(2022)
- Affiliations：
  
  1. College of Chemical Engineering, State Key Laboratory of Materials-oriented Chemical Engineering, Nanjing Tech University,Nanjing,China,211816
  2. College of Chemical Engineering, Nanjing Forestry University,Nanjing,China,210037
  3. School of Chemical Engineering, State Key Laboratory of Chemical Engineering, East China University of Science and Technology,Shanghai,China,200237
- Author bio：
- Funds：
- DOI：
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- Published：2022
- Accepted：
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/Na
DOI：

/Na DOI：

摘要

Abstract

/Na

separation is a common problem in industrial applications

biological and medical fields. However

and Na

have similar ionic radii and hydration radii

thus Ca

/Na

separation is challenging. Inspired by biological channels

group modification is one of the effective methods to improve the separation performance. In this work

molecular dynamics simulations were performed to investigate the effects of different functional groups (COO

) on the separation performance of Ca

and Na

through graphene nanopores under an electric field. The pristine graphene nanopore was used for comparison. Results showed that three types of nanopores preferred Ca

to Na

and Ca

/Na

selectivity followed the order of GE-COO

(4.06) GE (1.85) GE-NH

(1.63). Detailed analysis of ionic hydration microstructure shows that different nanopores result in different hydration factors for the second hydration layer of Ca

and th

e first layer of Na

. Such different hydration factors corresponding to the dehydration ability can effectively evaluate the separation performance. In addition

the breaking of hydrogen bonds between water molecules due to electrostatic effects can directly affect the dehydration ability. Therefore

the electrostatic effect generated by group modification will affect the ionic hydration microstructure

thus reflecting the differences in dehydration ability. This in turn affects the permeable and separation performance of cations. The results of this work provide perceptive guidelines for the application of graphene-based membranes in ion separation.

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Key Laboratory of Coal Science and Technology, Taiyuan University of Technology

College of Chemical Engineering and Materials Science, Tianjin University of Science & Technology

⁰

Molecular insights on Ca2+/Na+ separation via graphene-based nanopores: The role of electrostatic interactions to ionic dehydration

DOI：

摘要

Abstract

关键词

Keywords

references

Molecular insights on Ca²⁺/Na⁺ separation via graphene-based nanopores: The role of electrostatic interactions to ionic dehydration