Microscopic Insights into the Mechanism of Microporous Polymer Membrane Preparation by Non-solvent Induced Phase Separation: a Molecular Dynamics Simulation Study

Ji-Tao Liu; Yue-Ying Sun; Xin-Ran Dai; Zhi-Hao Zong; Shuai Li; Yan-Chen Li; Chun-Sheng Li

doi:10.1007/s10118-026-3758-7

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Microscopic Insights into the Mechanism of Microporous Polymer Membrane Preparation by Non-solvent Induced Phase Separation: a Molecular Dynamics Simulation Study

RESEARCH ARTICLE | Updated：2026-09-20

- Microscopic Insights into the Mechanism of Microporous Polymer Membrane Preparation by Non-solvent Induced Phase Separation: a Molecular Dynamics Simulation Study
- Microscopic Insights into the Mechanism of Microporous Polymer Membrane Preparation by Non-solvent Induced Phase Separation: a Molecular Dynamics Simulation Study
- Chinese Journal of Polymer Science 2026年44卷页码：1-19
- Affiliations：
  
  a.School of Chemistry and Chemical Engineering, University of Jinan, Jinan 250022, China
  b.Shandong Provincial Key Laboratory of Extreme Environment-tolerant Specialty Chemicals School of Chemistry and Chemical Engineering, University of Jinan, Jinan 250022, China
- Author bio：
  
  chm_liujt@ujn.edu.cn (J.T.L.)
  chm_lics@ujn.edu.cn (C.S.L.)
- Funds：
  
  This work was financially supported by the National Natural Science Foundation of China (No. 51503078), Science Technology-Based Small and Medium-Sized Enterprises Innovation Capacity Enhancement Project of Shandong Province (No. 2023TSGC0589), and Natural Science Foundation of Shandong Province (No. ZR2013EMQ002).;The authors declare no interest conflict.Electronic supplementary information (ESI) is available free of charge in the online version of this article at http://doi.org/10.1007/s10118-026-3758-7.The data supporting the findings of this study are available from the corresponding author upon reasonable request.
- DOI：10.1007/s10118-026-3758-7
  中图分类号：
- 收稿：2026-04-01，
  
  录用：2026-05-27，
  
  网络首发：2026-09-20，
  
  纸质出版：2026-07
- Accepted：
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Liu, J. T.; Sun, Y. Y.; Dai, X. R.; Zong, Z. H.; Li, S.; Li, Y. C.; Li, C. S. Microscopic insights into the mechanism of microporous polymer membrane preparation by non-solvent induced phase separation: a molecular dynamics simulation study. Chinese J. Polym. Sci. https://doi.org/10.1007/s10118-026-3758-7

Ji-Tao Liu, Yue-Ying Sun, Xin-Ran Dai, et al. Microscopic Insights into the Mechanism of Microporous Polymer Membrane Preparation by Non-solvent Induced Phase Separation: a Molecular Dynamics Simulation Study[J/OL]. Chinese Journal of Polymer Science, 2026, 441-19.
Liu, J. T.; Sun, Y. Y.; Dai, X. R.; Zong, Z. H.; Li, S.; Li, Y. C.; Li, C. S. Microscopic insights into the mechanism of microporous polymer membrane preparation by non-solvent induced phase separation: a molecular dynamics simulation study. Chinese J. Polym. Sci. https://doi.org/10.1007/s10118-026-3758-7 DOI：

Ji-Tao Liu, Yue-Ying Sun, Xin-Ran Dai, et al. Microscopic Insights into the Mechanism of Microporous Polymer Membrane Preparation by Non-solvent Induced Phase Separation: a Molecular Dynamics Simulation Study[J/OL]. Chinese Journal of Polymer Science, 2026, 441-19. DOI： 10.1007/s10118-026-3758-7.

摘要

Abstract

Despite extensive research

understanding the formation process of microporous polymer membranes remains an open question. Despite computational advances

all-atomic mechanistic studies of phase separation remain challenging. This study employed all-atom molecular dynamics (MD) simulations to investigate the non-solvent-induced phase separation (NIPS) process in poly(vinylidene fluoride) membrane formation. The simulated microstructure was consistent with that of the experimental ultrafiltration membranes

both exhibiting cylindrical through-pores with well-defined pore walls and symmetrically connected structures. MD simulations further reveal key parametric effects: increasing the polymer concentration reduces the phase separation rate

with the pore volume decreasing to 50.29% of the initial value at four times the original concentration. Conversely

increasing the system temperature accelerated phase separation

with the pore volume reaching 111.23% of the original value at a 60 K temperature increase. The analysis of the interaction energy

diffusion coefficient

and atomic concentration provided mechanistic insights into these observations. These MD simulations enabled atomic-level visualization of the NIPS process

capturing intermediate states that are difficult to observe in conventional experiments and elucidating the formation mechanism of microporous polymer membranes. This not only provides a theoretical basis for preparing highly permeable

highly selective microporous polymer membranes but also offers technical support for optimizing membrane fabrication processes.

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Keywords

references

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