Molecular insights into the structure-property relationships of 3D printed polyamide reverse-osmosis membrane for desalination

He, Jinlong; Yang, Jason; McCutcheon, Jeffrey R.; Li, Ying

doi:10.1016/j.memsci.2022.120731

Cited by 22 publications

(6 citation statements)

References 87 publications

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“…The average effective pore size or free volume of the polyamide layer of RO membranes has been quantified using positron annihilation lifetime spectroscopy. These studies report a bimodal pore size distribution with peaks around 4 to 5 Å and 7 to 9 Å (20,21), in general agreement with molecular dynamics (MD) simulations (22)(23)(24)(25)(26). A recent neutron spectroscopy study examined the water dynamics inside a polyamide RO membrane, revealing that water molecules transporting through membrane pores contribute substantially to the overall water flux (27).…”

Section: Introductionsupporting

confidence: 57%

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

Wang

Heiranian

et al. 2023

Sci. Adv.

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We performed nonequilibrium molecular dynamics (NEMD) simulations and solvent permeation experiments to unravel the mechanism of water transport in reverse osmosis (RO) membranes. The NEMD simulations reveal that water transport is driven by a pressure gradient within the membranes, not by a water concentration gradient, in marked contrast to the classic solution-diffusion model. We further show that water molecules travel as clusters through a network of pores that are transiently connected. Permeation experiments with water and organic solvents using polyamide and cellulose triacetate RO membranes showed that solvent permeance depends on the membrane pore size, kinetic diameter of solvent molecules, and solvent viscosity. This observation is not consistent with the solution-diffusion model, where permeance depends on the solvent solubility. Motivated by these observations, we demonstrate that the solution-friction model, in which transport is driven by a pressure gradient, can describe water and solvent transport in RO membranes.

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Section: Introductionsupporting

confidence: 57%

“…S1 to S3 and table S1) ( 33 – 40 ). The computational model for the polyamide membrane has been validated against previous experiments in terms of the atomic composition, density, pore size distribution, water flux, and salt rejection, as described in our recent studies ( 25 , 26 ).…”

Section: Resultsmentioning

confidence: 99%

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

Wang

Heiranian

et al. 2023

Sci. Adv.

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“…Therefore, it is important to examine the impact of having an excess of either MPD or TMC. In terms of structure, previous studies have employed MD simulations to investigate four different MPD/TMC ratios: 1:1, 1:4, 3:2, and 4:1 [132]. These studies have provided insights into the impact of varying MPD/TMC ratios on several membrane properties.…”

Section: Mole Ratio Of Two Reactive Monomersmentioning

confidence: 99%

“…For cross-linked PA membranes, controlling the DC during the polymerization process is crucial for optimizing membrane performance in the manufacturing stage. As shown in figure 6(a), previous studies [132] have also explored the impact of the DC on various aspects of the membrane, such as atomic composition, microstructure, density, PSD, water dynamics behavior, the diffused water molecules, salt rejection, water flux, and compaction. The results indicated that increasing the DC from 40.07% to 96.26% led to an increase in the composition of carbon (C), oxygen (O), and nitrogen (N) [132].…”

Section: Degree Of Cross-linking (Dc)mentioning

confidence: 99%

Recent developments in 3D-printed membranes for water desalination

He,

Yue,

McCutcheon

et al. 2023

J. Phys. Energy

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The recognition of membrane separations as a vital technology platform for enhancing the efficiency of separation processes has been steadily increasing. Concurrently, 3D printing has emerged as an innovative approach to fabricating reverse osmosis (RO) membranes for water desalination and treatment purposes. This method provides a high degree of control over membrane chemistry and structural properties. In particular, when compared to traditional manufacturing techniques, 3D printing holds the potential to expedite customization, a feat that is typically achieved through conventional manufacturing methods but often involves numerous processes and significant costs. This review aims to present the current advancements in membrane manufacturing technology specifically tailored for water desalination purposes, with a particular focus on the development of 3D-printed membranes. A comprehensive analysis of recent progress in 3D-printed membranes is provided. However, conducting experimental work to investigate various influential factors while ensuring consistent results poses a significant challenge. To address this, we explore how membrane manufacturing processes and performance can be effectively pre-designed and guided through the use of molecular dynamics simulations. Finally, this review outlines the challenges faced and presents future perspectives to shed light on research directions for optimizing membrane manufacturing processes and achieving optimal membrane performance.

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“…In terms of organic ion-exchange membranes for desalination purposes (also often referred to as desalination membranes), polyamide materials have been the predominant subject in MD simulations. − The accurate prediction of diffusion coefficients of sodium and chloride ions through such membranes still represents a computational challenge, with errors up to 4 orders magnitude being observed . MD simulations of IEMs incorporating organic cationic (such as quaternary ammonium) and anionic (such as sulfonate) groups within monomers have been rather scarce.…”

Section: Introductionmentioning

confidence: 99%

Influencing Molecular Dynamics Simulations of Ion-Exchange Membranes by Considering Comonomer Propagation

2023

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Molecular insights into the structure-property relationships of 3D printed polyamide reverse-osmosis membrane for desalination

Cited by 22 publications

References 87 publications

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

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

Recent developments in 3D-printed membranes for water desalination

Influencing Molecular Dynamics Simulations of Ion-Exchange Membranes by Considering Comonomer Propagation

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