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June 19, 2026Advanced MembranesOpen Access

IPS: An Interfacial Polymerization Simulator for modeling the highly-cross-linked polymer membranes

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Authors

GLGan LiuZXZhaoqin XuMWMingjie Wei

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Overview

Randomized trial demonstrates effective modeling of polymer membranes using IPS, highlighting new insights into interfacial polymerization mechanisms.

Key Points

  • The study aims to develop a simulator for interfacial polymerization to enhance understanding of polymer membrane formation.
  • Developed the Interfacial Polymerization Simulator (IPS) coupled with LAMMPS.
  • Applied a novel dynamic region partitioning scheme to regulate monomer concentrations in real-time.
  • Conducted simulations on the m-phenylenediamine and trimesoyl chloride system.
  • Revealed a 'trunk-growth' mechanism leading to a dense layer with voids.
  • Achieved ∼84% cross-linking degrees with thermal curing simulations.
  • Yielded density and pore size distributions consistent with experimental benchmarks.

Cite This Study

Liu et al. (2026) studied this question.

synapsesocial.com/papers/6a34dc5265a5b0777af2c960https://doi.org/10.1016/j.advmem.2026.100252
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