Water transport in reverse osmosis membranes is governed by pore flow, not a solution-diffusion mechanism

L Wang, J He, M Heiranian, H Fan, L Song, Y Li… - Science …, 2023‏ - science.org
We performed nonequilibrium molecular dynamics (NEMD) simulations and solvent
permeation experiments to unravel the mechanism of water transport in reverse osmosis …

Molecular simulations of organic solvent transport in dense polymer membranes: Solution-diffusion or pore-flow mechanism?

J He, H Fan, M Elimelech, Y Li - Journal of Membrane Science, 2024‏ - Elsevier
We employed non-equilibrium molecular dynamics simulations and theoretical predictions
to elucidate organic solvent and water transport mechanisms in dense polymer membranes …

Machine learning prediction on the fractional free volume of polymer membranes

L Tao, J He, T Arbaugh, JR McCutcheon, Y Li - Journal of Membrane …, 2023‏ - Elsevier
Fractional free volume (FFV) characterizes the microstructural level features of polymers and
affects their properties including thermal, mechanical, and separation performance …

Elucidating governing factors of PFAS removal by polyamide membranes using machine learning and molecular simulations

N Jeong, S Park, S Mahajan, J Zhou… - Nature …, 2024‏ - nature.com
Per-and polyfluoroalkyl substances (PFASs) have recently garnered considerable concerns
regarding their impacts on human and ecological health. Despite the important roles of …

Sugarcane inspired polydopamine@ attapulgite-based aerogels with vertical pore structure for solar-driven steam generation

X Zhang, S Zhao, B Wen, Z Su - Separation and Purification Technology, 2023‏ - Elsevier
Desalination using solar-driven photothermal evaporators (SPEs) is of great significance for
solving mankind's current shortage of fresh water. Herein, inspired by the vascular bundles …

Expanding interfacial polymerization for gas separation beyond water purification

H An, MG Shin, CH Yoo, JH Lee, JS Lee - Journal of Membrane Science, 2025‏ - Elsevier
Extending interfacial polymerization (IP) to gas separation is challenging due to
microdefects in dry conditions, despite its attractive and straightforward processability. This …

Real-time monitoring of interfacial polymerization using fluorescent dyes

I Nulens, R Verbeke, T Opsomer, J Huang… - Journal of Membrane …, 2023‏ - Elsevier
Polyamide (PA) thin film composite membranes are the commercial standard for
nanofiltration and reverse osmosis. Establishing their synthesis-structure-performance …

[HTML][HTML] How mechanical loading modulates non-ideal cosolute partitioning in hydrated polymeric membranes

B Rajendran, IK Koo, X Wang, X Chen… - Journal of Membrane …, 2023‏ - Elsevier
This work examines the impact of mechanical forces on molecule (cosolute) transport
through polymeric membranes in 1: 1 salt solutions, considering the molecular information of …

Molecular mechanisms of thickness-dependent water desalination in polyamide reverse-osmosis membranes

J He, T Arbaugh, D Nguyen, W **an, EMV Hoek… - Journal of Membrane …, 2023‏ - Elsevier
Using non-equilibrium molecular simulations, we systematically elaborate the relationships
among synthesis (membrane's thickness and morphology), atomic-scale transport …

Effect of different manufacturing methods on polyamide reverse-osmosis membranes for desalination: Insights from molecular dynamics simulations

J He, JR McCutcheon, Y Li - Desalination, 2023‏ - Elsevier
Membranes are a key technology platform for a broad application of energy-efficient
separations. To best serve the separation demands of industry, the manufacturing processes …