Molecular simulation of a reverse osmosis polyamide membrane layer. In silico synthesis using different reactant concentration ratios

Song, Xuefan; Teuler, Jean-Marie; Guiga, Wafa; Fargues, Claire; Rousseau, Bernard

doi:10.1016/j.memsci.2021.120010

Cited by 9 publications

(2 citation statements)

References 76 publications

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“…The initial 5000 ps focused primarily on enhancing the diffusion rate of TMC, which is attributed to the dipole–dipole interactions between DMSO and TMC. At very low TMC concentrations, the reaction is predominantly controlled by the diffusion of TMC, , and an increase in the diffusion rate of TMC will lead to the reaction entering the autolimiting period earlier. After 5000 ps, the diffusion rates of both monomers decreased (Figure S9 and Table S5), which is because the reaction reached the autolimiting period earlier (with IP reaching equilibrium around 5 ns) .…”

Section: Resultsmentioning

confidence: 99%

Solvent Activation for Building a Homogeneous Polyamide Layer to Enhance Reverse Osmosis Membrane Permeability

Liu,

Liang,

Dai

et al. 2024

ACS Appl. Polym. Mater.

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Water scarcity has driven increased research on enhancing reverse osmosis (RO) membranes. Current research methods are time-consuming and not suitable for industrial applications. In this study, a more uniform PA layer with high hydrophilicity was prepared by utilizing dimethyl sulfoxide (DMSO) to optimize the interfacial polymerization process and 4-dimethylaminopyridine (DMAP) in postprocessing to improve water adsorption and transport. Characterization and molecular dynamics simulations showed that DMSO enhances the distribution state of trimesoyl chloride at the interface and acts as a cosolvent to optimize the monomer potential energy state during the interfacial reaction. This results in a thinner PA layer due to improved reaction homogeneity and monomer diffusivity. DMSO, as a polar aprotic solvent, enhances the nucleophilicity of DMAP, which effectively removes surface residues on the PA layer and weakens its spatial effects, leading to enhanced membrane permeability. The synergistic effect of DMSO and DMAP results in a high water permeance of 3.95 L m −2 h −1 bar −1 and maintains a high salt rejection of R NaCl = 98.47% (a 0.78% decrease) compared to the performance of the pristine RO membrane (1.42 L m −2 h −1 bar −1 , R NaCl = 99.25%). This study provides a simple strategy for the industrial preparation of highly permeable RO membranes and sheds light on the role of polar aprotic solvents and nucleophilic reagents in enhancing membrane permeance.

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Section: Resultsmentioning

confidence: 99%

Solvent Activation for Building a Homogeneous Polyamide Layer to Enhance Reverse Osmosis Membrane Permeability

Liu,

Liang,

Dai

et al. 2024

ACS Appl. Polym. Mater.

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“…PySoftK, the latest Python module capable of generating branched and cyclic copolymer structures, lacks user-defined systems, thus making it challenging to create more complex structures as desired by users, such as hyperbranched star, intricate cyclic, and net . Apart from predefined templates, polymer structure creation can be achieved by predicting polymerization reactions between monomers to form polymer chains. − However, these predictions may sometimes yield inaccurate results. , Additionally, some software, including Amsterdam Modeling Suite, Mat3ra: Materials Modeling, and QuantumATK, are commercial and not open-source.…”

Section: Introductionmentioning

confidence: 99%

From Linear to Nets: Multiconfiguration Polymer Structure Generation with PolyFlin

Umar,

Limpikirati,

Luckanagul

2023

J. Chem. Inf. Model.

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Molecular modeling and simulations are essential tools in polymer science and engineering, enabling researchers to predict and understand the properties of macromolecules, including their structure, dynamics, thermodynamics, and overall material characteristics. However, one of the key challenges in polymer simulation and modeling lies in the initial topology design, as existing programs often lack the capability to generate all types of polymer forms. In this study, we present PolyFlin, a powerful Python module that addresses this limitation by allowing the generation of a wide range of polymer structures, from simple homopolymers to complex copolymers, including grafts, cyclic, star, dendrimers, and nets. PolyFlin offers a versatile and efficient tool for exploring and creating diverse polymer architectures, facilitating advancements in various fields that require precise polymer modeling and simulation.

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Sustainable Water Treatment and Management Approaches in the Urban Environments of Developing Countries

Vinod,

Shivaraju

2024

Water Resources Development and Management

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Molecular simulation of a reverse osmosis polyamide membrane layer. In silico synthesis using different reactant concentration ratios

Cited by 9 publications

References 76 publications

Solvent Activation for Building a Homogeneous Polyamide Layer to Enhance Reverse Osmosis Membrane Permeability

Solvent Activation for Building a Homogeneous Polyamide Layer to Enhance Reverse Osmosis Membrane Permeability

From Linear to Nets: Multiconfiguration Polymer Structure Generation with PolyFlin

Sustainable Water Treatment and Management Approaches in the Urban Environments of Developing Countries

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