Search for Articles:
Title / Keyword
Author / Affiliation / Email
Journal
Article Type
 
 
Advanced Search
 
Section
Special Issue
Volume
Issue
Number
Page
 
6.6
5.0
Journals
Polymers
Special Issues
Modelling and Experimental of Polymeric Materials for Electrochemical Energy Conversion...
share announcement

Modelling and Experimental of Polymeric Materials for Electrochemical Energy Conversion and Storage Systems

A special issue of Polymers (ISSN 2073-4360). This special issue belongs to the section "Polymer Physics and Theory".

Deadline for manuscript submissions: closed (5 October 2022) | Viewed by 11860

Special Issue Editors

Dr. Pablo A. García-Salaberri

E-Mail Website
Guest Editor
Department of Thermal and Fluids Engineering, University Carlos III of Madrid, Madrid, Spain
Interests: porous media; electrochemistry; energy materials; fluid mechanics; solid mechanics; renewable energy
Special Issues, Collections and Topics in MDPI journals
Dr. María T. Pérez-Prior

E-Mail Website
Guest Editor
Department of Material Science and Engineering and Chemical Engineering, IAAB, Universidad Carlos III de Madrid, 28911 Leganés, Spain
Interests: materials science; polymers; electrochemistry; biocatalysis; chemical kinetics

Special Issue Information

Dear Colleagues,

In recent decades, there has been a growing increase in the use of electrochemical systems for energy production and storage to minimize the environmental impact caused by CO2 emissions from fossil fuels. Low-temperature fuel cells, electrolyzers, Li-ion batteries, and redox flow batteries are just a few examples of eco-friendly devices. Polymers are a part of these systems as ion-conducting membranes or separators, among others. The optimized design and synthesis of polymers is critical to achieve good electrochemical and mechanical properties for improved performance and extended durability. In this regard, mathematical modelling plays an essential role to explore aspects that are difficult to examine experimentally, such as percolation transport mechanisms at the microscopic scale and local volume-averaged fluxes at the macroscopic scale. Therefore, the coupling of modelling and characterization techniques is indispensable to predict the behavior of polymeric materials and assist the optimization of their properties via modification of the synthetic route.

The aim of this Special Issue is to show the most recent advances in the synthesis, characterization, and modelling of polymeric membranes and other components found in electrochemical energy conversion and storage applications, such as polymeric bipolar plates or ionomers in catalyst layers. Research and review articles focused on experimental, modelling, and combining both experimental and modelling aspects of polymeric components are welcome.

Dr. Pablo A. García-Salaberri
Dr. María T. Pérez-Prior
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Polymers is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2700 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • Conducting polymers
  • Ion-exchange membranes
  • Modelling
  • Characterization
  • Synthesis
  • Fuel cells
  • Electrolyzers
  • Redox flow batteries
  • Li-ion batteries
  • Capacitors
  • Electrochemistry

Published Papers (5 papers)

Download All Papers
Order results
Result details
Show export options expand_more Show export options expand_less
Select all
Export citation of selected articles as:

Research

20 pages, 4345 KiB  
Article
Application of Poly-L-Lysine for Tailoring Graphene Oxide Mediated Contact Formation between Lithium Titanium Oxide LTO Surfaces for Batteries
by Ignacio Borge-Durán, Ilya Grinberg, José Roberto Vega-Baudrit, Minh Tri Nguyen, Marta Pereira-Pinheiro, Karsten Thiel, Paul-Ludwig Michael Noeske, Klaus Rischka and Yendry Regina Corrales-Ureña
Polymers 2022, 14(11), 2150; https://0-doi-org.brum.beds.ac.uk/10.3390/polym14112150 - 25 May 2022
Cited by 1 | Viewed by 2655
Abstract
When producing stable electrodes, polymeric binders are highly functional materials that are effective in dispersing lithium-based oxides such as Li4Ti5O12 (LTO) and carbon-based materials and establishing the conductivity of the multiphase composites. Nowadays, binders such as polyvinylidene fluoride [...] Read more.
When producing stable electrodes, polymeric binders are highly functional materials that are effective in dispersing lithium-based oxides such as Li4Ti5O12 (LTO) and carbon-based materials and establishing the conductivity of the multiphase composites. Nowadays, binders such as polyvinylidene fluoride (PVDF) are used, requiring dedicated recycling strategies due to their low biodegradability and use of toxic solvents to dissolve it. Better structuring of the carbon layers and a low amount of binder could reduce the number of inactive materials in the electrode. In this study, we use computational and experimental methods to explore the use of the poly amino acid poly-L-lysine (PLL) as a novel biodegradable binder that is placed directly between nanostructured LTO and reduced graphene oxide. Density functional theory (DFT) calculations allowed us to determine that the (111) surface is the most stable LTO surface exposed to lysine. We performed Kubo–Greenwood electrical conductivity (KGEC) calculations to determine the electrical conductivity values for the hybrid LTO–lysine–rGO system. We found that the presence of the lysine-based binder at the interface increased the conductivity of the interface by four-fold relative to LTO–rGO in a lysine monolayer configuration, while two-stack lysine molecules resulted in 0.3-fold (in the plane orientation) and 0.26-fold (out of plane orientation) increases. These outcomes suggest that monolayers of lysine would specifically favor the conductivity. Experimentally, the assembly of graphene oxide on poly-L-lysine-TiO2 with sputter-deposited titania as a smooth and hydrophilic model substrate was investigated using a layer-by-layer (LBL) approach to realize the required composite morphology. Characterization techniques such as X-ray photoelectron spectroscopy (XPS), atomic force microscopy (AFM), Kelvin probe force microscopy (KPFM), scanning electron microscopy (SEM) were used to characterize the formed layers. Our experimental results show that thin layers of rGO were assembled on the TiO2 using PLL. Furthermore, the PLL adsorbates decrease the work function difference between the rGO- and the non-rGO-coated surface and increased the specific discharge capacity of the LTO–rGO composite material. Further experimental studies are necessary to determine the influence of the PLL for aspects such as the solid electrolyte interface, dendrite formation, and crack formation. Full article
(This article belongs to the Special Issue Modelling and Experimental of Polymeric Materials for Electrochemical Energy Conversion and Storage Systems)
►▼ Show Figures

Graphical abstract

20 pages, 4676 KiB  
Article
Characterization and Modeling of Free Volume and Ionic Conduction in Multiblock Copolymer Proton Exchange Membranes
by Mahmoud Mohammed Gomaa, Arturo Sánchez-Ramos, Nieves Ureña, María Teresa Pérez-Prior, Belen Levenfeld, Pablo A. García-Salaberri and Mohamed Rabeh Mohamed Elsharkawy
Polymers 2022, 14(9), 1688; https://0-doi-org.brum.beds.ac.uk/10.3390/polym14091688 - 21 Apr 2022
Cited by 6 | Viewed by 1684
Abstract
Free volume plays a key role on transport in proton exchange membranes (PEMs), including ionic conduction, species permeation, and diffusion. Positron annihilation lifetime spectroscopy and electrochemical impedance spectroscopy are used to characterize the pore size distribution and ionic conductivity of synthesized PEMs from [...] Read more.
Free volume plays a key role on transport in proton exchange membranes (PEMs), including ionic conduction, species permeation, and diffusion. Positron annihilation lifetime spectroscopy and electrochemical impedance spectroscopy are used to characterize the pore size distribution and ionic conductivity of synthesized PEMs from polysulfone/polyphenylsulfone multiblock copolymers with different degrees of sulfonation (SPES). The experimental data are combined with a bundle-of-tubes model at the cluster-network scale to examine water uptake and proton conduction. The results show that the free pore size changes little with temperature in agreement with the good thermo-mechanical properties of SPES. However, the free volume is significantly lower than that of Nafion®, leading to lower ionic conductivity. This is explained by the reduction of the bulk space available for proton transfer where the activation free energy is lower, as well as an increase in the tortuosity of the ionic network. Full article
(This article belongs to the Special Issue Modelling and Experimental of Polymeric Materials for Electrochemical Energy Conversion and Storage Systems)
►▼ Show Figures

Graphical abstract

16 pages, 517 KiB  
Article
Revised Atomic Charges for OPLS Force Field Model of Poly(Ethylene Oxide): Benchmarks and Applications in Polymer Electrolyte
by Chan-En Fang, Yi-Chen Tsai, Christoph Scheurer and Chi-Cheng Chiu
Polymers 2021, 13(7), 1131; https://0-doi-org.brum.beds.ac.uk/10.3390/polym13071131 - 02 Apr 2021
Cited by 18 | Viewed by 4352
Abstract
Poly(ethylene oxide) (PEO)-based polymers are common hosts in solid polymer electrolytes (SPEs) for high-power energy devices. Molecular simulations have provided valuable molecular insights into structures and ion transport mechanisms of PEO-based SPEs. The calculation of thermodynamic and kinetic properties rely crucially on the [...] Read more.
Poly(ethylene oxide) (PEO)-based polymers are common hosts in solid polymer electrolytes (SPEs) for high-power energy devices. Molecular simulations have provided valuable molecular insights into structures and ion transport mechanisms of PEO-based SPEs. The calculation of thermodynamic and kinetic properties rely crucially on the dependability of the molecular force fields describing inter- and intra-molecular interactions with the target system. In this work, we reparametrized atomic partial charges for the widely applied optimized potentials for liquid simulations (OPLS) force field of PEO. The revised OPLS force field, OPLSR, improves the calculations of density, thermal expansion coefficient, and the phase transition of the PEO system. In particular, OPLSR greatly enhances the accuracy of the calculated dielectric constant of PEO, which is critical for simulating polymer electrolytes. The reparameterization method was further applied to SPE system of PEO/LiTFSI with O:Li ratio of 16:1. Based on the reparametrized partial charges, we applied separate charge-scaling factors for PEO and Li salts. The charge-rescaled OPLSR model significantly improves the resulting kinetics of Li+ transport while maintaining the accurate description of coordination structures within PEO-based SPE. The proposed OPLSR force field can benefit the future simulation studies of SPE systems. Full article
(This article belongs to the Special Issue Modelling and Experimental of Polymeric Materials for Electrochemical Energy Conversion and Storage Systems)
►▼ Show Figures

Graphical abstract

18 pages, 3552 KiB  
Article
A Polymer Blend Electrolyte Based on CS with Enhanced Ion Transport and Electrochemical Properties for Electrical Double Layer Capacitor Applications
by Shujahadeen B. Aziz, Elham M. A. Dannoun, Muhamad H. Hamsan, Hewa O. Ghareeb, Muaffaq M. Nofal, Wrya O. Karim, Ahmad S. F. M. Asnawi, Jihad M. Hadi and Mohd Fakhrul Zamani Abdul Kadir
Polymers 2021, 13(6), 930; https://0-doi-org.brum.beds.ac.uk/10.3390/polym13060930 - 17 Mar 2021
Cited by 31 | Viewed by 2845
Abstract
The fabrication of energy storage EDLC in this work is achieved with the implementation of a conducting chitosan–methylcellulose–NH4NO3–glycerol polymer electrolyte system. The simple solution cast method has been used to prepare the electrolyte. The impedance of the samples was [...] Read more.
The fabrication of energy storage EDLC in this work is achieved with the implementation of a conducting chitosan–methylcellulose–NH4NO3–glycerol polymer electrolyte system. The simple solution cast method has been used to prepare the electrolyte. The impedance of the samples was fitted with equivalent circuits to design the circuit diagram. The parameters associated with ion transport are well studied at various plasticizer concentrations. The FTIR investigation has been done on the films to detect the interaction that occurs among plasticizer and polymer electrolyte. To get more insights into ion transport parameters, the FTIR was deconvoluted. The transport properties achieved from both impedance and FTIR are discussed in detail. It was discovered that the transport parameter findings are in good agreement with both impedance and FTIR studies. A sample with high transport properties was characterized for ion dominancy and stability through the TNM and LSV investigations. The dominancy of ions in the electrolyte verified as the tion of the electrolyte is established to be 0.933 whereas it is potentially stable up to 1.87 V. The rechargeability of the EDLC is steady up to 500 cycles. The internal resistance, energy density, and power density of the EDLC at the 1st cycle are 53 ohms, 6.97 Wh/kg, and 1941 W/kg, respectively. Full article
(This article belongs to the Special Issue Modelling and Experimental of Polymeric Materials for Electrochemical Energy Conversion and Storage Systems)
►▼ Show Figures

Figure 1

24 pages, 9095 KiB  
Article
On the Conductivity of Proton-Exchange Membranes Based on Multiblock Copolymers of Sulfonated Polysulfone and Polyphenylsulfone: An Experimental and Modeling Study
by Nieves Ureña, M. Teresa Pérez-Prior, Belén Levenfeld and Pablo A. García-Salaberri
Polymers 2021, 13(3), 363; https://0-doi-org.brum.beds.ac.uk/10.3390/polym13030363 - 23 Jan 2021
Cited by 11 | Viewed by 2334
Abstract
The effect of relative humidity (RH) and degree of sulfonation (DS) on the ionic conductivity and water uptake of proton-exchange membranes based on sulfonated multiblock copolymers composed of polysulfone (PSU) and polyphenylsulfone (PPSU) is examined experimentally and numerically. Three membranes [...] Read more.
The effect of relative humidity (RH) and degree of sulfonation (DS) on the ionic conductivity and water uptake of proton-exchange membranes based on sulfonated multiblock copolymers composed of polysulfone (PSU) and polyphenylsulfone (PPSU) is examined experimentally and numerically. Three membranes with a different DS and ion-exchange capacity are analyzed. The heterogeneous structure of the membranes shows a random distribution of sulfonated (hydrophilic) and non-sulfonated (hydrophobic) domains, whose proton conductivity is modeled based on percolation theory. The mesoscopic model solves simplified Nernst–Planck and charge conservation equations on a random cubic network. Good agreement is found between the measured ionic conductivity and water uptake and the model predictions. The ionic conductivity increases with RH due to both the growth of the hydrated volume available for conduction and the decrease of the tortuosity of ionic transport pathways. Moreover, the results show that the ionic conductivity increases nonlinearly with DS, experiencing a strong rise when the DS is varied from 0.45 to 0.70, even though the water uptake of the membranes remains nearly the same. In contrast, the increase of the ionic conductivity between DS=0.70 and DS=0.79 is significantly lower, but the water uptake increases sharply. This is explained by the lack of microphase separation of both copolymer blocks when the DS is exceedingly high. Encouragingly, the copolymer membranes demonstrate a similar performance to Nafion under well hydrated conditions, which can be further optimized by a combination of numerical modeling and experimental characterization to develop new-generation membranes with better properties. Full article
(This article belongs to the Special Issue Modelling and Experimental of Polymeric Materials for Electrochemical Energy Conversion and Storage Systems)
►▼ Show Figures

Graphical abstract

Show export options expand_more Show export options expand_less
Select all
Export citation of selected articles as:
 
Displaying articles 1-5
Back to TopTop