Lithium coordination and diffusion coefficients of PEGylated ionic liquid and lithium salt blends: A molecular dynamics simulation study

Venkatanarayanan, Ramaswamy I.; Lebga‐Nebane, Janice L.; Wu, Lin; Krishnan, Sitaraman

doi:10.1016/j.molliq.2021.115694

Cited by 11 publications

(6 citation statements)

References 54 publications

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“…Mean square displacements (MSDs) were calculated using where t is the time, N is the total number of frames, M δ t is the interval of interest, and r ( t ) is the position of the diffusing species at time t . As M increases, there are fewer values in the summation of eq and the statistical accuracy of the mean decreases . Therefore, the evaluation of MSD is generally restricted to time M δ t significantly below N δ t (≈40 ns in our 60 ns simulations).…”

Section: Resultsmentioning

confidence: 95%

“…where t is the time, N is the total number of frames, Mδt is the interval of interest, and r(t) is the position of the diffusing species at time t. As M increases, there are fewer values in the summation of eq 9 and the statistical accuracy of the mean decreases. 44 Therefore, the evaluation of MSD is generally restricted to time Mδt significantly below Nδt (≈40 ns in our 60 ns simulations). Figure 8a shows the MSD vs time data for the iodide ions in G0, G3, and G5 composites.…”

Section: ■ Results and Discussionmentioning

confidence: 99%

Section: ■ Results and Discussionmentioning

confidence: 99%

“…The RDFs for the graphene carbon atoms, the polyacetylene carbon atoms, the nitrogen atoms of [C 3 mim] + , and the three hydrogen atoms of the imidazolium ring around the iodide anion were calculated using where g αβ ( r ) is the RDF of the atoms of type β around the atoms of type α (iodide in the present analysis), δ is the Dirac delta function, V is the volume of the simulation box, N is the total number of atoms in the simulation box, and N α and N β are the number of atoms of type α and β, respectively. r ij = r j – r i , where r i and r j are the position vectors of the α and β atoms, respectively.…”

Section: Resultsmentioning

confidence: 99%

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Graphene-Enhanced Ion Transport in Dual-Conducting Composite Films of Polyacetylene and an Imidazolium Iodide Ionic Liquid

et al. 2023

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Dual-conducting polymer films were synthesized by dispersing graphene in an aqueous solution of poly(vinyl alcohol) and 1-propyl-3-methylimidazolium iodide ([C 3 mim]I) ionic liquid and thermally converting the poly(vinyl alcohol) to polyene in the presence of hydroiodic acid catalyst. The electrical and mechanical properties of the resulting free-standing films of the nanocomposite, containing different concentrations of graphene, were analyzed using electrochemical impedance spectroscopy (EIS) and dynamic mechanical analysis (DMA), respectively. Nyquist plots (imaginary vs real components of the frequency-dependent impedance) showed two characteristic arcs representing the composite's electronic and ionic conduction pathways. The conductivity values corresponding to both charge transport mechanisms increased with temperature and the graphene concentration. The enhancement in electronic conductivity is expected because of graphene's high electron mobility. Interestingly, ionic conductivity also showed a significant increase with graphene concentration, approximately triple the extent of the rise in the electronic conductivity, even though the loss and storage moduli of the films increased. (Generally, a higher modulus results in lower ionic conductivities in ionic gels.) Molecular dynamics simulations of the three-component system provided some insights into this unusual behavior. Mean square displacement data showed that the diffusion of the iodide anions was relatively isotropic. The iodide diffusion coefficient was higher in a blend with 5 vol % graphene than in blends with 3 vol % graphene or no graphene. The improvement is attributed to the interfacial effects of the graphene on the free volume of the blend. Furthermore, an exclusion of the iodide ions from the vicinity of graphene was observed in the radial distribution function analysis. The increase in the effective concentration of iodide due to this exclusion and the increase in its diffusion coefficient because of the excess free volume are the primary reasons for the observed enhancement in ionic conductivity by adding graphene.

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Section: Resultsmentioning

confidence: 95%

Section: ■ Results and Discussionmentioning

confidence: 99%

Section: ■ Results and Discussionmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

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Graphene-Enhanced Ion Transport in Dual-Conducting Composite Films of Polyacetylene and an Imidazolium Iodide Ionic Liquid

et al. 2023

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“…For example, the solute diffusion in groundwater is temperature dependent. Generally, aquatic diffusion coefficients increase with temperature (Venkatanarayanan et al, 2021). In the case of dry soils, gas diffusion is usually the dominant transport mechanism for volatile organic compounds (VOCs) (Ma et al, 2019).…”

Section: Solute Transport In Unsaturated Mediamentioning

confidence: 99%

Appraisal of Groundwater Contamination from Surface Spills of Fluids Associated with Hydraulic Fracturing Operations

Almaliki¹,

Bashir

Borrajo³

2021

SSRN Journal

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Stretching Aligned Hydrogen Bonding Network to Evoke Mechanically Robust and High‐Energy‐Density P(VDF‐HFP) Dielectric Film Capacitors

Wu,

Liu,

Liu

et al. 2024

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Polymer‐based dielectric film capacitors are essential energy storage components in electronic and power systems due to their ultrahigh power density and ultra‐fast charge storage/release capability. Nonetheless, their relatively low energy density does not fully meet the requirements of power electronics and pulsed power systems. Herein, a scalable composite dielectric film based on a ferroelectric polymer with edge hydroxylated boron nitride nanosheets (BNNS‐OH) is fabricated via the construction of a hydrogen bonding network and stretching orientation strategy. The presence of hydroxyl groups on boron nitride aids in forming a robust hydrogen bonding network within the ferroelectric polymer, leading to a significant increase in Young's modulus and superior dielectric performance. Furthermore, the stretching process aligns the BNNS‐OH and the hydrogen bonding network along the drawing direction via covalent and hydrogen bonding interaction, resulting in a remarkable tensile strength (109 MPa), breakdown strength (688 MV m−1), and energy density (28.2 J cm−3), outperforming mostrepresentative polymer‐based dielectric films. In combining the advantages of a simple preparation process, extraordinary energy storage performance, and low‐cost raw materials, this strategy is viable for large‐scale production of polymer‐based dielectric films with high mechanical and dielectric performance and opens a new path for the development of next‐generation energy storage applications.

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Lithium coordination and diffusion coefficients of PEGylated ionic liquid and lithium salt blends: A molecular dynamics simulation study

Cited by 11 publications

References 54 publications

Graphene-Enhanced Ion Transport in Dual-Conducting Composite Films of Polyacetylene and an Imidazolium Iodide Ionic Liquid

Graphene-Enhanced Ion Transport in Dual-Conducting Composite Films of Polyacetylene and an Imidazolium Iodide Ionic Liquid

Appraisal of Groundwater Contamination from Surface Spills of Fluids Associated with Hydraulic Fracturing Operations

Stretching Aligned Hydrogen Bonding Network to Evoke Mechanically Robust and High‐Energy‐Density P(VDF‐HFP) Dielectric Film Capacitors

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