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An Advanced Pore Flow Model for Uncoding Micropollutant Transport in Nanofiltration Membranes.

Hao Wang1, Xinran Chen1, Jing Ren1

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A new pore flow model (PFIF) accurately predicts organic micropollutant removal by nanofiltration membranes. It reveals how molecular interactions, like hydrogen bonding, govern water purification performance.

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Area of Science:

  • Environmental Science
  • Chemical Engineering
  • Materials Science

Background:

  • Effective removal of organic micropollutants (OMPs) is critical for ensuring water safety and quality.
  • Nanofiltration (NF) membranes show potential for OMP removal, but their performance is limited by complex and poorly understood transport mechanisms.
  • Existing models often fail to capture the diverse retention behaviors of OMPs due to their limitations in accounting for molecular interactions.

Purpose of the Study:

  • To develop a mechanistic model, the pore flow model incorporating intermolecular forces (PFIF), for predicting OMP transport through NF membranes.
  • To integrate key molecular interactions, including hydrogen bonding and van der Waals forces, into the OMP transport analysis.
  • To enhance the understanding of OMP-membrane interactions and improve the design of NF membranes for water purification.

Main Methods:

  • Development of the pore flow model incorporating intermolecular forces (PFIF).
  • Validation of PFIF against experimental data for diverse OMPs and multiple NF membranes.
  • Utilizing density functional theory (DFT) and molecular dynamics (MD) simulations to investigate OMP-membrane interactions.
  • Construction of a mass transfer framework combining multiscale simulations and experimental results.

Main Results:

  • PFIF demonstrated high prediction accuracy and mechanistic interpretability for OMP retention by NF membranes.
  • The model successfully captured OMP-specific retention behaviors beyond traditional size- and charge-exclusion mechanisms.
  • DFT calculations identified hydrogen bonding as a dominant OMP-membrane interaction, correlating with binding strength.
  • MD simulations indicated van der Waals forces contribute to OMP partitioning from bulk solutions.
  • A mass transfer framework revealed that high adsorption capacity and strong binding increase the transport energy barrier.

Conclusions:

  • PFIF provides a reliable framework for rational NF membrane design and performance prediction.
  • The study deepens the understanding of molecular transport mechanisms governing OMP removal in water purification.
  • This work advances the selectivity and overall performance of water purification technologies through improved mechanistic insights.