Skip to main content
U.S. Department of Energy
Office of Scientific and Technical Information

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

Journal Article · · Journal of Membrane Science
 [1];  [2];  [1];  [1];  [3];  [4];  [1]
  1. Univ. of Wisconsin, Madison, WI (United States)
  2. Wesleyan Univ., Middletown, CT (United States)
  3. Univ. of California, Los Angeles, CA (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
  4. Univ. of Connecticut, Storrs, CT (United States)
Here, using non-equilibrium molecular simulations, we systematically elaborate the relationships among synthesis (membrane's thickness and morphology), atomic-scale transport mechanism, and separation performance (permeability and selectivity) for 3D-printed polyamide (PA) membranes. Results indicated that water diffusion, swelling ratio, water flux, and water permeance proportionally decrease with increasing membrane thickness (4.0–32.5 nm). PA membranes with different thicknesses can achieve almost 100% salt rejection over the simulation time. Importantly, water permeability exponentially decreases with increasing thickness, and 15 nm is identified as the critical membrane thickness for efficient water transport. The discontinuous water-available space spreads all over PA membranes with thicknesses greater than 5 nm, allowing water molecules to jump by way of the temporary open-and-close pores. However, the connected water-useable space exists in PA membranes with thicknesses below 5 nm, offering the continuous channels to dominate water transport. More significantly, pore distribution is more homogeneous as the thickness increases. The applied high pressures can lead to membrane compaction during reverse osmosis and the thicker membranes show a lower compression ratio. In short, these investigations provide molecular insights for effectively designing and manufacturing PA membranes for water desalination and treatment at the molecular level.
Research Organization:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States); National Renewable Energy Laboratory (NREL), Golden, CO (United States)
Sponsoring Organization:
National Science Foundation (NSF); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Energy Efficiency Office. Advanced Materials & Manufacturing Technologies Office (AMMTO)
Grant/Contract Number:
AC02-05CH11231
OSTI ID:
2323898
Journal Information:
Journal of Membrane Science, Journal Name: Journal of Membrane Science Vol. 674; ISSN 0376-7388
Publisher:
ElsevierCopyright Statement
Country of Publication:
United States
Language:
English

References (77)

Molecular Layer-by-Layer Assembled Thin-Film Composite Membranes for Water Desalination journal July 2013
Preparation of reverse osmosis composite membrane with high flux by interfacial polymerization of MPD and TMC journal May 2009
Thickness-dependent swelling of molecular layer-by-layer polyamide nanomembranes journal January 2017
Fast Parallel Algorithms for Short-Range Molecular Dynamics journal March 1995
Polymatic: a generalized simulated polymerization algorithm for amorphous polymers journal January 2013
VMD: Visual molecular dynamics journal February 1996
The solution-diffusion model: a review journal November 1995
The FT-30 seawater reverse osmosis membrane--element test results journal November 1981
Mechanistic interpretation of solute permeation through a fully aromatic polyamide reverse osmosis membrane journal January 1997
Atomistic simulation of water and salt transport in the reverse osmosis membrane FT-30 journal February 1998
Molecular dynamics simulation study of the mechanisms of water diffusion in a hydrated, amorphous polyamide journal December 1999
The ionized graphene oxide membranes for water-ethanol separation journal September 2018
Reverse osmosis membrane compaction and embossing at ultra-high pressure operation journal September 2022
Effect of different manufacturing methods on polyamide reverse-osmosis membranes for desalination: Insights from molecular dynamics simulations journal February 2023
Removal of organic contaminants by RO and NF membranes journal September 2005
Physico-chemical characterization of NF/RO membrane active layers by Rutherford backscattering spectrometry☆ journal October 2006
Effects of background cations on the fouling of polyethersulfone membranes by natural organic matter: Experimental and molecular modeling study journal February 2008
A review of reverse osmosis membrane materials for desalination—Development to date and future potential journal March 2011
Computer simulations of water flux and salt permeability of the reverse osmosis FT-30 aromatic polyamide membrane journal November 2011
Water vapor sorption and free volume in the aromatic polyamide layer of reverse osmosis membranes journal January 2013
Structure and dynamics of water confined in a polyamide reverse-osmosis membrane: A molecular-simulation study journal May 2014
The porous structure of the fully-aromatic polyamide film in reverse osmosis membranes journal February 2015
Understanding water and ion transport behaviour and permeability through poly(amide) thin film composite membrane journal August 2015
Dynamics of water and solute transport in polymeric reverse osmosis membranes via molecular dynamics simulations journal May 2016
Rejection mechanisms for contaminants in polyamide reverse osmosis membranes journal July 2016
Multiscale molecular simulations of the formation and structure of polyamide membranes created by interfacial polymerization journal April 2017
Thickness-dependent permeance of molecular layer-by-layer polyamide membranes journal January 2021
Polyamide nanofilms with linearly-tunable thickness for high performance nanofiltration journal June 2021
Efficient separation of small organic contaminants in water using functionalized nanoporous graphene membranes: Insights from molecular dynamics simulations journal July 2021
Molecular insights into charged nanofiltration membranes: Structure, water transport, and water diffusion journal February 2022
Molecular insights into the structure-property relationships of 3D printed polyamide reverse-osmosis membrane for desalination journal September 2022
Hydration, porosity and water dynamics in the polyamide layer of reverse osmosis membranes: A molecular dynamics study journal March 2014
4D printing of polymers: Techniques, materials, and prospects journal March 2022
The state of desalination and brine production: A global outlook journal March 2019
Reverse osmosis desalination: Water sources, technology, and today's challenges journal May 2009
Materials Informatics with PoreBlazer v4.0 and the CSD MOF Database journal November 2020
Salt and Water Transport in Reverse Osmosis Membranes: Beyond the Solution-Diffusion Model journal December 2021
Molecular Insights into the Composition–Structure–Property Relationships of Polyamide Thin Films for Reverse Osmosis Desalination journal May 2019
High-Pressure Reverse Osmosis for Energy-Efficient Hypersaline Brine Desalination: Current Status, Design Considerations, and Research Needs journal June 2018
Unveiling the Molecular Mechanisms of Thickness-Dependent Water Dynamics in an Ultrathin Free-Standing Polyamide Membrane journal December 2020
Molecular Dynamics Investigation of Ion Sorption and Permeation in Desalination Membranes journal October 2015
Ultrathin Molecular-Layer-by-Layer Polyamide Membranes: Insights from Atomistic Molecular Simulations journal August 2016
Aromatic Polyamide Reverse-Osmosis Membrane: An Atomistic Molecular Dynamics Simulation journal September 2016
Water Flow inside Polamide Reverse Osmosis Membranes: A Non-Equilibrium Molecular Dynamics Study journal February 2017
Atomistic Simulations of Biofouling and Molecular Transfer of a Cross-linked Aromatic Polyamide Membrane for Desalination journal May 2020
Ultrathin Film Composite Membranes Fabricated by Novel In Situ Free Interfacial Polymerization for Desalination journal May 2020
Molecular Dynamics Study of Carbon Nanotubes/Polyamide Reverse Osmosis Membranes: Polymerization, Structure, and Hydration journal October 2015
Effects of Polyamide Chemistry on Solution Permeance in Molecular Layer-By-Layer Desalination Membranes journal April 2022
Hydrophobic Effects and Modeling of Biophysical Aqueous Solution Interfaces journal July 2002
Positron Annihilation Spectroscopic Evidence to Demonstrate the Flux-Enhancement Mechanism in Morphology-Controlled Thin-Film-Composite (TFC) Membrane journal March 2005
Depth Heterogeneity of Fully Aromatic Polyamide Active Layers in Reverse Osmosis and Nanofiltration Membranes journal May 2011
An ab Initio CFF93 All-Atom Force Field for Polycarbonates journal April 1994
Properties of Free Surface of Water−Methanol Mixtures. Analysis of the Truly Interfacial Molecular Layer in Computer Simulation journal May 2008
Molecular Dynamics Study of a Polymeric Reverse Osmosis Membrane journal July 2009
COMPASS:  An ab Initio Force-Field Optimized for Condensed-Phase ApplicationsOverview with Details on Alkane and Benzene Compounds journal September 1998
Thermodynamically Consistent Force Fields for the Assembly of Inorganic, Organic, and Biological Nanostructures: The INTERFACE Force Field journal January 2013
Hydrated Polyamide Membrane and Its Interaction with Alginate: A Molecular Dynamics Study journal September 2013
Molecular Dynamics Simulations of Polyamide Membrane, Calcium Alginate Gel, and Their Interactions in Aqueous Solution journal July 2014
Simulation of Thin Film Membranes Formed by Interfacial Polymerization journal October 2009
Ab initio calculations and force field development for computer simulation of polysilanes journal May 1995
Ultrafast permeation of water through protein-based membranes journal April 2009
Machine learning coarse grained models for water journal January 2019
Polyamide-based membranes with structural homogeneity for ultrafast molecular sieving journal January 2022
Multimodal confined water dynamics in reverse osmosis polyamide membranes journal May 2022
Emerging opportunities for nanotechnology to enhance water security journal August 2018
Molecular dynamics simulations of the interactions of potential foulant molecules and a reverse osmosis membrane journal January 2012
Molecular dynamic simulations of pressure-driven water transport through polyamide nanofiltration membranes at different membrane densities journal January 2016
Molecular dynamics simulation studies of the structure and antifouling performance of a gradient polyamide membrane journal January 2019
A computational investigation of the properties of a reverse osmosis membrane journal January 2010
Statistical characterisation of single‐stranded DNA motion near glass surface beyond diffusion coefficient journal April 2014
A unified formulation of the constant temperature molecular dynamics methods journal July 1984
Canonical dynamics: Equilibrium phase-space distributions journal March 1985
Design and function of biomimetic multilayer water purification membranes journal April 2017
Machine learning enables interpretable discovery of innovative polymers for gas separation membranes journal July 2022
The Future of Seawater Desalination: Energy, Technology, and the Environment journal August 2011
Sub-10 nm polyamide nanofilms with ultrafast solvent transport for molecular separation journal June 2015
3D printed polyamide membranes for desalination journal August 2018

Similar Records

Molecular insights into the structure-property relationships of 3D printed polyamide reverse-osmosis membrane for desalination
Journal Article · Fri Jun 17 20:00:00 EDT 2022 · Journal of Membrane Science · OSTI ID:1981710

Effect of different manufacturing methods on polyamide reverse-osmosis membranes for desalination: Insights from molecular dynamics simulations
Journal Article · Sun Nov 13 19:00:00 EST 2022 · Desalination · OSTI ID:2424739

Tunable water desalination across Graphene Oxide Framework membranes
Journal Article · Tue Dec 31 23:00:00 EST 2013 · Physical Chemistry Chemical Physics. PCCP (Print) · OSTI ID:1127385