Exploration of anion transport in a composite membrane via experimental and theoretical methods

Dettori, Riccardo; Yang, Quankui; Whiting, William I.

doi:10.1016/j.memsci.2018.05.052

Cited by 4 publications

(3 citation statements)

References 57 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The need to develop new high-performance task specific functional polymer-based membranes necessitates the investigation and use of hybrid and composite materials [251,252,253,254,255,256,257,258,259,260,261,262,263,264,265,266,267,268,269,270,271]. Examples of advanced polymer-based separation media include polymer/inorganic membranes incorporating, for example, zeolites, inorganic particles, or nanoparticles in polymer matrices; carbon nanotube (CNT)/polymer composites; glassy polymerized ionic liquids; polymer/ionic liquid composites; and many other multicomponent combinations of materials in polymeric membranes.…”

Section: New Materials Challenges and Future Outlookmentioning

confidence: 99%

“…Ionic liquid/ionic polyimide composites [276,277] have been studied using molecular simulations as gas separation media and the effect of the anion structure on gas permeability and selectivity has been studied and is to be confirmed by experimental measurements. Moreover, polymer electrolyte membranes have been studied computationally for use as clean water and desalination membranes [278] and the transport of ions in polymer electrolytes has been simulated [258] also in the presence of nanoparticles [170,171,279,280]. Gas barrier properties in several mixed matrix organic-inorganic membranes have been studied computationally such as in MOF/polymer composites [281,282,283], in zeolite/polymer mixed matrix materials [284], in polyhedral oligomeric silsesquioxane/polymer systems [230,285] and in polymer/nanotube composites [286].…”

Section: New Materials Challenges and Future Outlookmentioning

confidence: 99%

See 1 more Smart Citation

Molecular Modeling Investigations of Sorption and Diffusion of Small Molecules in Glassy Polymers

Vergadou

Theodorou

2019

Membranes

View full text Add to dashboard Cite

With a wide range of applications, from energy and environmental engineering, such as in gas separations and water purification, to biomedical engineering and packaging, glassy polymeric materials remain in the core of novel membrane and state-of the art barrier technologies. This review focuses on molecular simulation methodologies implemented for the study of sorption and diffusion of small molecules in dense glassy polymeric systems. Basic concepts are introduced and systematic methods for the generation of realistic polymer configurations are briefly presented. Challenges related to the long length and time scale phenomena that govern the permeation process in the glassy polymer matrix are described and molecular simulation approaches developed to address the multiscale problem at hand are discussed.

show abstract

Section: New Materials Challenges and Future Outlookmentioning

confidence: 99%

Section: New Materials Challenges and Future Outlookmentioning

confidence: 99%

Molecular Modeling Investigations of Sorption and Diffusion of Small Molecules in Glassy Polymers

Vergadou

Theodorou

2019

Membranes

View full text Add to dashboard Cite

show abstract

“…Researchers have agreed that the ion transport mechanism in ILs is the structural relaxation of ion associations. Nevertheless, there are still disagreements about the ion transport mechanism in PILGCs and IL-PILGC blends. − Some researchers found that ion transport in PILGCs is associated with the structural dynamics of PILGCs, whereas other researchers , demonstrated that ion conductivities and structural dynamics in PILGCs are unrelated. Such disagreements must be clarified.…”

Section: Introductionmentioning

confidence: 99%

Exploration of Ion Transport in Blends of an Ionic Liquid and a Polymerized Ionic Liquid Graft Copolymer

et al. 2022

Self Cite

View full text Add to dashboard Cite

In this study, we prepared a composite membrane consisting of a poly(1-butyl-3-vinylimidazolium-tetrafluoroborate) (poly([BVIM]-[BF 4 ])) polymerized ionic liquid graft copolymer (PILGC) and a blend of PILGC and 1-butyl-3-methylimidazolium tetrafluoroborate ([BMIM]-[BF 4 ]) ionic liquid (IL) to explore techniques for improving the conductivity of PILGCs, which is normally three orders of magnitude lower than that of ILs. PILGCs, which are environmentally friendly, have attracted much interest. To gain a better understanding of ion transport in composites, the mechanisms of ion transport in composite components should be explored. We investigated anion transport in ILs and PILGCs and were able to obtain the correct ion transport mechanisms in IL-PILGC blends based on a previous work. We performed molecular dynamics (MD) simulations, which are commonly used to investigate molecular mechanisms. According to the MD simulation results, in most IL-PILGC blends of various compositions, the contributions of cations are greater than those of anions. This is one reason that blends have higher conductivities than their component PILGCs. To the best of our knowledge, we are the first to identify ion transport mechanisms in PILGCs and their blends with ILs by exploring subdiffusive ion motion regimes. The ratio of the number of cages with more than three cationic branch chains in the blend with 50 wt % PILGC, the blend with 80 wt % PILGC, and the PILGC was 0.26:0.39:0.65. Therefore, the ratio of firm cages gets a promotion as the PILGC content increases. Because the ratio of fast ions decreases as the ratio of firm cages increases, the blend with 80 wt % PILGC has lower anion diffusivities than the blend with 50 wt % PILGC. It was inappropriate to probe ion transport in PILGCs (or IL-PILGC blends) solely via analyzing ion association interactions. Analysis of only ion association interactions led to the incorrect conclusion that the time scales of ion transport in PILGCs are given by the continuous ion association time, which is the time when the ion association remains paired rather than the time when an ion is caught inside a cage. Proper methods should be used to obtain more accurate theories.

show abstract

Design of polymer membrane morphology with prescribed structure and diffusion properties

et al. 2020

View full text Add to dashboard Cite

Exploration of anion transport in a composite membrane via experimental and theoretical methods

Cited by 4 publications

References 57 publications

Molecular Modeling Investigations of Sorption and Diffusion of Small Molecules in Glassy Polymers

Molecular Modeling Investigations of Sorption and Diffusion of Small Molecules in Glassy Polymers

Exploration of Ion Transport in Blends of an Ionic Liquid and a Polymerized Ionic Liquid Graft Copolymer

Design of polymer membrane morphology with prescribed structure and diffusion properties

Contact Info

Product

Resources

About