Molecular Dynamics Simulation–Based Mean Square Displacement Analyses for Determining Diffusive and Kinematic Parameters of the Vanadium Redox Flow Battery Electrolyte Specimens.
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| Title: | Molecular Dynamics Simulation–Based Mean Square Displacement Analyses for Determining Diffusive and Kinematic Parameters of the Vanadium Redox Flow Battery Electrolyte Specimens. |
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| Authors: | Marahatta, Anant Babu1 (AUTHOR) abmarahatta@gmail.com, Basu Roy, Sohini1 (AUTHOR) sbasuroy@wiley.com |
| Source: | International Journal of Electrochemistry. 5/15/2026, Vol. 2026, p1-20. 20p. |
| Subjects: | Molecular dynamics, Diffusion coefficients, Electrolyte analysis, Diffusion measurements, Ionic conductivity, Proton conductivity, Vanadium redox battery, Proton transfer reactions |
| Abstract: | On the one hand, vanadium redox flow battery (VRFB) technology is extensively marketed and branded worldwide due to its exceptionally low operational cost, high energy storage, and "all‐vanadium"‐based electrolytes functionalizing state‐of‐the‐art cell architectures, but on the other hand, the complexities and complicated compositions of its bench H2SO4‐supported electrolyte matrices comprising the freely movable HSO4─, H2O, and H3O+ as auxiliary and adjacent state Vn+‐hydrated moieties as working electrolyte specimens are always taken as potential electrochemical hurdles owing to their crucial roles in "water and electrolyte imbalances." Toward resolving this diffusion gradient subordinated electrochemical consequences, the genuine determinations of the diffusivity (D) rates of the imperative electrolyte specimens and the precise assessments of their impacts on acquiring required level viscosity plus the effective correlations of them with proton hopping kinetics (flipping rates (κ) and energy barriers (Ea)) are indispensable. The mathematical function by means of which all the electrochemically dispersed yet diffusive electrolyte specimens can be treated as a "random walk" and related their MD simulation derived initial r(0) and time‐lagged position r(t) vectors via the [|r(t) − r(0)|2] vs. t graphical plot of 6 D gradient linear lines is a mean square displacement (MSD). Herein, the (a) MD simulation–based theoretical studies carried out to the real‐world VRFB half‐cells at dissimilar Nafionic water contents (λ = 3 and 22), (b) MSD analyses conducted for deducing the closely associated dynamical assets, and (c) Grotthuss proton hopping kinematics are reported. Therewith determined average diffusivities are DH3O+ = 4.92 × 10─7 cm2/s (λ = 3) and 7.17 × 10─6 cm2/s (λ = 22), DH2O = 2.58 × 10─6 cm2/s (λ = 3) and 1.01 × 10─5 cm2/s (λ = 22), and DVn+_complex = 6.29 × 10─8 cm2/s (λ = 22); κavg and Ea are 0.212 ps─1 and 0.93 kcal/mol (λ = 22 and T = 300K), respectively; and dynamic viscosities (η) are η H3O+ = 2.94 × 10─3 Pa.s and η posolyte = 1.48 × 10─3 Pa.s, respectively. The author believes that these datasets are worthy enough to understand the crucial roles of the λ in affecting Nafion's conductivity channels and VRFB‐cell electrolyte specimens' kinematic diffusive dynamics and hence pave the ways toward designing/optimizing its futuristic prototype model computationally. [ABSTRACT FROM AUTHOR] |
| Copyright of International Journal of Electrochemistry is the property of Wiley-Blackwell and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) | |
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| Header | DbId: egs DbLabel: Engineering Source An: 193814690 AccessLevel: 6 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
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| Items | – Name: Title Label: Title Group: Ti Data: Molecular Dynamics Simulation–Based Mean Square Displacement Analyses for Determining Diffusive and Kinematic Parameters of the Vanadium Redox Flow Battery Electrolyte Specimens. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Marahatta%2C+Anant+Babu%22">Marahatta, Anant Babu</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> abmarahatta@gmail.com</i><br /><searchLink fieldCode="AR" term="%22Basu+Roy%2C+Sohini%22">Basu Roy, Sohini</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> sbasuroy@wiley.com</i> – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22International+Journal+of+Electrochemistry%22">International Journal of Electrochemistry</searchLink>. 5/15/2026, Vol. 2026, p1-20. 20p. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Molecular+dynamics%22">Molecular dynamics</searchLink><br /><searchLink fieldCode="DE" term="%22Diffusion+coefficients%22">Diffusion coefficients</searchLink><br /><searchLink fieldCode="DE" term="%22Electrolyte+analysis%22">Electrolyte analysis</searchLink><br /><searchLink fieldCode="DE" term="%22Diffusion+measurements%22">Diffusion measurements</searchLink><br /><searchLink fieldCode="DE" term="%22Ionic+conductivity%22">Ionic conductivity</searchLink><br /><searchLink fieldCode="DE" term="%22Proton+conductivity%22">Proton conductivity</searchLink><br /><searchLink fieldCode="DE" term="%22Vanadium+redox+battery%22">Vanadium redox battery</searchLink><br /><searchLink fieldCode="DE" term="%22Proton+transfer+reactions%22">Proton transfer reactions</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: On the one hand, vanadium redox flow battery (VRFB) technology is extensively marketed and branded worldwide due to its exceptionally low operational cost, high energy storage, and "all‐vanadium"‐based electrolytes functionalizing state‐of‐the‐art cell architectures, but on the other hand, the complexities and complicated compositions of its bench H2SO4‐supported electrolyte matrices comprising the freely movable HSO4─, H2O, and H3O+ as auxiliary and adjacent state Vn+‐hydrated moieties as working electrolyte specimens are always taken as potential electrochemical hurdles owing to their crucial roles in "water and electrolyte imbalances." Toward resolving this diffusion gradient subordinated electrochemical consequences, the genuine determinations of the diffusivity (D) rates of the imperative electrolyte specimens and the precise assessments of their impacts on acquiring required level viscosity plus the effective correlations of them with proton hopping kinetics (flipping rates (κ) and energy barriers (Ea)) are indispensable. The mathematical function by means of which all the electrochemically dispersed yet diffusive electrolyte specimens can be treated as a "random walk" and related their MD simulation derived initial r(0) and time‐lagged position r(t) vectors via the [|r(t) − r(0)|2] vs. t graphical plot of 6 D gradient linear lines is a mean square displacement (MSD). Herein, the (a) MD simulation–based theoretical studies carried out to the real‐world VRFB half‐cells at dissimilar Nafionic water contents (λ = 3 and 22), (b) MSD analyses conducted for deducing the closely associated dynamical assets, and (c) Grotthuss proton hopping kinematics are reported. Therewith determined average diffusivities are DH3O+ = 4.92 × 10─7 cm2/s (λ = 3) and 7.17 × 10─6 cm2/s (λ = 22), DH2O = 2.58 × 10─6 cm2/s (λ = 3) and 1.01 × 10─5 cm2/s (λ = 22), and DVn+_complex = 6.29 × 10─8 cm2/s (λ = 22); κavg and Ea are 0.212 ps─1 and 0.93 kcal/mol (λ = 22 and T = 300K), respectively; and dynamic viscosities (η) are η H3O+ = 2.94 × 10─3 Pa.s and η posolyte = 1.48 × 10─3 Pa.s, respectively. The author believes that these datasets are worthy enough to understand the crucial roles of the λ in affecting Nafion's conductivity channels and VRFB‐cell electrolyte specimens' kinematic diffusive dynamics and hence pave the ways toward designing/optimizing its futuristic prototype model computationally. [ABSTRACT FROM AUTHOR] – Name: AbstractSuppliedCopyright Label: Group: Ab Data: <i>Copyright of International Journal of Electrochemistry is the property of Wiley-Blackwell and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.) |
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| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.1155/ijel/1330464 Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 20 StartPage: 1 Subjects: – SubjectFull: Molecular dynamics Type: general – SubjectFull: Diffusion coefficients Type: general – SubjectFull: Electrolyte analysis Type: general – SubjectFull: Diffusion measurements Type: general – SubjectFull: Ionic conductivity Type: general – SubjectFull: Proton conductivity Type: general – SubjectFull: Vanadium redox battery Type: general – SubjectFull: Proton transfer reactions Type: general Titles: – TitleFull: Molecular Dynamics Simulation–Based Mean Square Displacement Analyses for Determining Diffusive and Kinematic Parameters of the Vanadium Redox Flow Battery Electrolyte Specimens. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Marahatta, Anant Babu – PersonEntity: Name: NameFull: Basu Roy, Sohini IsPartOfRelationships: – BibEntity: Dates: – D: 15 M: 05 Text: 5/15/2026 Type: published Y: 2026 Identifiers: – Type: issn-print Value: 20903529 Numbering: – Type: volume Value: 2026 Titles: – TitleFull: International Journal of Electrochemistry Type: main |
| ResultId | 1 |
