Molecular dynamics study of the influence of the polarizability in PEOx–NaI polymer electrolyte systems

Jonge, J.J. de; Zon, A. van; Leeuw, Simon W. de

doi:10.1016/s0167-2738(02)00056-5

Cited by 26 publications

(22 citation statements)

References 15 publications

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“…This enforces network‐like dynamics to compensate for reduced Na + –O interactions in the reduced‐charge model, giving a more pronounced slowing‐down of the dynamics ( Figure 12 a) as well as influencing the very nature of the dynamic motion . The polarizability of the ions and polymer host was also explicitly taken into account in a third version of the model, leading to reduced interaction between Na + and I − and more coordination of Na + to the PEO chains . Both of these amended models improved the agreement with neutron experiments, with the spring model showing the best agreement (Figure b).…”

Section: Polymer Electrolytesmentioning

confidence: 99%

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Sodium‐Ion Battery Electrolytes: Modeling and Simulations

Åvall

Mindemark

Brandell

et al. 2018

Advanced Energy Materials

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www.advancedsciencenews.comapplications in the battery-and these materials have also been more rigorously investigated using electronic structure methodology. Therefore, the latter family of compounds is also more straightforward subjected to meta-analysis, as we will see in this review.The overall purpose is to review the various SIB electrolyte concepts employed, the simulation methods used to study them, and the research questions targeted, with the greater aim to visualize how the field of SIB R&D in general has benefitted from and progressed by the simulations. We finish by some concluding remarks of what has not been done yet and areas uncovered, where we strongly feel SIB electrolyte simulation could contribute substantially. Liquid ElectrolytesLiquid electrolytes are the most common electrolytes for LIBs, and thus in focus also for SIBs. The components of these electrolytes mimic each other; the most common organic solvents are the same, in particular linear and cyclic carbonates are used, and the Na-salts are often just the Na-analogs of the Li salts. Hence there are also from a computational standpoint no methodological differences and many studies performed for LIBs be can reused or made in a (very) similar manner.Liquid electrolytes start from choosing several components and adding them together in a quite free manner, and this is also reflected in the way they are simulated. The anions/salts, solvents, and possibly additives, are most often modeled as separate entities-to, e.g., elucidate chemical and electrochemical stabilities, and with respect to very local interactions-to elucidate ion-ion and ion-solvent interactions, cation solvation, solvation shells, etc. Computationally these problems often can make use of the accuracy of ab initio and DFT methods as the sizes of the systems in general are small. Full liquid electrolytes, however, rapidly become very complex and large systems, and as the dynamics of the different species in solution and the ion transport, etc. are of main interest, these are most often studied by classic, nonquantum mechanics based, MD simulations, but more recently also by ab initio MD (AIMD).Starting with the choice of solvents for the SIB electrolyte most basic properties of the solvents themselves are of course possible to directly find in the LIB literature, such as the vast review by Xu. [9] Hence, these are not in need of specific SIB simulation efforts. A very important practical property which, however, needs specific simulations and where more or less all SIBs still are struggling, is the ability to create a stable solid electrolyte interphase (SEI), and this is most often made by reducing solvents or additives to SEI forming compounds. Liu et al. [10] used DFT to study the changes in energies, enthalpies, and free energies for all steps in a number of possible reduction reaction of common carbonate solvents: ethylene carbonate (EC), propylene carbonate (PC), and vinylene carbonate (VC)-the latter the most common additive since a long time for LIB electrolytes [11]...

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Section: Polymer Electrolytesmentioning

confidence: 99%

“…Both of these amended models improved the agreement with neutron experiments, with the spring model showing the best agreement (Figure b). This model, however, gives unphysical results at long time scales compared to typical Rouse times because of the introduction of permanent crosslinks in the system …”

Section: Polymer Electrolytesmentioning

confidence: 99%

Sodium‐Ion Battery Electrolytes: Modeling and Simulations

Åvall

Mindemark

Brandell

et al. 2018

Advanced Energy Materials

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“…Polymer electrolytes have been studied for their application in batteries, fuel cells, sensors and electrochromic displays [4,5]. Although these studies revealed many of the properties of these complex systems, the conductivity mechanism is still not fully understood [6]. Usually both crystalline and amorphous phases are present in polymer electrolytes but conductivity mainly occurs in the amorphous phase [7].…”

Section: Introductionmentioning

confidence: 99%

“…A monomer of chitosan consists of hydroxyl and amine functional groups which have lone pair electrons that are suitable for the preparation of solid polymer electrolytes [14]. The silver-based polymer electrolytes are prepared by dissolving silver salts such as AgBF 4 , AgClO 4 , AgCF 3 SO 3 and AgSbF 6 into polymer hosts such as poly(2-ethyl-2-oxazoline) (POZ), poly(ethylene oxide) (PEO) and poly(vinyl pyrrolidone) (PVP) due to coordination interaction between polar groups and silver ions [15,16]. The oxygen and nitrogen atoms of polar polymers play an essential role in facilitated olefin transport.…”

Section: Introductionmentioning

confidence: 99%

Influence of silver ion reduction on electrical modulus parameters of solid polymer electrolyte based on chitosan-silver triflate electrolyte membrane

Aziz¹,

Abidin²,

Arof³

2010

Express Polym. Lett.

186

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Abstract. The electric modulus properties of solid polymer electrolyte based on chitosan: AgCF3SO3 from 303 to 393 K have been investigated by using impedance spectroscopy. The shift of the M″ peak spectra with frequeny depends on the dissociation and association of ions. The lowest conductivity relaxation time τσ, was found for the sample with the highest conductivity. The real part of electrical modulus shows that the material is highly capacitive. The asymmetric peak of the imaginary part of electric modulus M″, predicts a non Debye type relaxation. The distribution of relaxation times was indicated by a deformed arc form of Argand plot. The increase of M′ and M″ values above 358 K can be attributed to the transformation of silver ions to silver nanoparticles. The complex impedance plots and ultraviolet-visible (UV-vis) absorption spectroscopy indicate the temperature dependent of silver nanoparticles in chitosan-silver triflate solid electrolyte. The formation of silver nanoparticles was confirmed by transmission electron microscopy (TEM). The scaling behavior of M″ spectra shows that the dynamical relaxation processes is temperature independent for aparticular composition. The β exponent value indicate that the conductivity relaxation is highly non exponential.

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“…4,5 Despite the intensive studies, the mechanism for their conductivity is still not clarified completely. 6 The amorphous phase is the main conductive phase, despite the coexistence of crystalline and amorphous phases. 7 Little is understood about the coupling between ion transport and polymer segmental relaxation in polymer electrolytes and could be the key for new discoveries.…”

Section: Introductionmentioning

confidence: 99%

Effect of Silver Ion Reduction on Electrical Modulus of Chitosan-Silver Triflate Solid Polymer Electrolyte Membrane

Kamal¹,

Qadir²

2019

ECB

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Utilizing impedance spectroscopy, chitosan-based solid polymer electrolyte containing CF3SO3Ag was investigated for their electric modulus properties. Using the highest conductivity sample, the lowest conductivity relaxation time (τσ) was determined. The high capacitivity of the material is shown by the electrical modulus of the real part. A non-Debye type relaxation is predicted by the asymmetric peak of electric modulus's imaginary part (M"). Utilizing Argand plot, a deformed arc for the relaxation times distribution is demonstrated. Silver nanoparticles formed from silver ions causes a rise in the values of M' and M" above 358 K. The ultraviolet-visible (UV-vis) absorption and complex impedance of silver nanoparticles in chitosan-silver triflate solid electrolyte are temperature dependent. Transmission electron microscopy (TEM) confirmed the silver nanoparticles formation. The dynamical relaxation process for a particular composition is proven by the scaling behavior of M" spectra to be independent of temperature. The conductivity relaxation is shown by a β exponent to be non-exponential.

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Molecular dynamics study of the influence of the polarizability in PEOx–NaI polymer electrolyte systems

Cited by 26 publications

References 15 publications

Sodium‐Ion Battery Electrolytes: Modeling and Simulations

Sodium‐Ion Battery Electrolytes: Modeling and Simulations

Influence of silver ion reduction on electrical modulus parameters of solid polymer electrolyte based on chitosan-silver triflate electrolyte membrane

Effect of Silver Ion Reduction on Electrical Modulus of Chitosan-Silver Triflate Solid Polymer Electrolyte Membrane

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