Computer simulation of polydioxolane (PDXL) and poly(tetrahydrofuran) (PTHF): a comparative study of some poly(ethylene oxide) (PEO) properties

Ferreira, Beatriz Alves; Bernardes, Américo Tristão; Almeida, Wagner B. De

doi:10.1016/s0166-1280(00)00776-4

Cited by 5 publications

(7 citation statements)

References 14 publications

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“…3.3. Figure 4.2 shows similar results for LiI : P (EO) 7 and LiI : P (EO) 9 . However, due to the peculiarities of the structure of these polymers, they have to be studied separately.…”

Section: Numerical Resultssupporting

confidence: 60%

Stochastic model of lithium ion conduction in poly(ethylene oxide)

Gitelman

Averbuch

Nathan

et al. 2010

Journal of Applied Physics

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We develop, analyze, and simulate a physical model of Li + -ion conduction inside polyethylene oxide (PEO) helical tubes, which are the solvent of LiI salt. The current is due to diffusion and electric interactions with a permanent external field, the PEO charges, and ion-ion interactions. Potential barriers are created in the PEO by loops in structure. We calculate the energy of configurations of one or two lithium ions in the loop and derive an explicit expression for the activation energy. We use Kramers' formula to calculate the conductivity as function of mechanical stretching, which lowers the barrier and causes an exponential rise in the output conductivity.

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“…3.3. Figure 4.2 shows similar results for LiI : P (EO) 7 and LiI : P (EO) 9 . However, due to the peculiarities of the structure of these polymers, they have to be studied separately.…”

Section: Numerical Resultssupporting

confidence: 60%

Stochastic model of lithium ion conduction in poly(ethylene oxide)

Gitelman

Averbuch

Nathan

et al. 2010

Journal of Applied Physics

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“…We simulate 16058 bound ions in each chain ( [22]). The interactions between all charges are computed efficiently by a Fast Multipole Method (FMM)-type method [30].…”

Section: The Simulation Modelmentioning

confidence: 99%

Polymer geometry and Li+ conduction in poly(ethylene oxide)

Gitelman¹,

Israeli²,

Averbuch³

et al. 2008

Journal of Computational Physics

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We study the effect of molecular shape on Li + conduction in dilute and concentrated polymer electrolytes (LiI : P (EO) n (3 ≤ n ≤ 100)). We model the migration-diffusion of interacting Li + ions in the helical PEO molecule as Brownian motion in a field of electrical force. Our model demonstrates that ionic conductivity of the amorphous PE structure is increased by mechanical stretching due to the unraveling of loops in the polymer molecule and to increased order. The enhancement of the ionic conductivity in the stretch direction, observed in our Brownian simulations, is in agreement with experimental results. We find an up to 40-fold increase in the LiIP (EO) 7 conductivity, which is also in agreement with experimental results. The good agreement with experiment lends much credibility to our physical model of conductivity.

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“…12 is less impressive, with the correct trend seen only at low n values (1)(2)(3)(4)(5)(6)(7)(8)(9)(10)(11)(12)(13)(14)(15)(16)(17)(18)(19)(20). Given the simplified model used in the simulation, obtaining the correct trend as well as absolute ratio value over the entire n range (as in Fig.…”

Section: Temperature Effectmentioning

confidence: 94%

“…We simulate 16058 bound ions in each chain ( [16]). The interactions between all charges are computed efficiently by a Fast Multipole Method (FMM)-type method [20].…”

Section: The Modelmentioning

confidence: 99%

Modeling and simulation of Li-ion conduction in poly(ethylene oxide)

Gitelman

Israeli

Averbuch

et al. 2007

Journal of Computational Physics

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Polyethylene oxide (PEO) containing a lithium salt (e.g. LiI) serves as a solid polymer electrolyte (SPE) in thin-film batteries and its ionic conductivity is a key parameter of their performance. We model and simulate Li + ion conduction in a single PEO molecule.Our simplified stochastic model of ionic motion is based on an analogy between protein channels of biological membranes that conduct Na + , K + , and other ions, and the PEO helical chain that conducts Li + ions. In contrast with protein channels and salt solutions, the PEO is both the channel and the solvent for the lithium salt (e.g., LiI). The mobile ions are treated as charged spherical Brownian particles. We simulate Smoluchowski dynamics in channels with a radius of ca 0.1nm and study the effect of stretching and temperature on ion conductivity. We assume that each helix (molecule) forms a random angle with the axis between these electrodes and the polymeric film is composed of many uniformly distributed oriented boxes that include molecules with the same direction. We further assume that mechanical stretching aligns the molecular structures in each box along the axis of stretching (intra-box alignment). Our model thus predicts the PEO conductivity as a function of the stretching, the salt concentration and the temperature. The computed enhancement of the ionic conductivity in the stretch direction is in good agreement with experimental results. The simulation results are also in qualitative agreement with recent theoretical and experimental results.

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Computer simulation of polydioxolane (PDXL) and poly(tetrahydrofuran) (PTHF): a comparative study of some poly(ethylene oxide) (PEO) properties

Cited by 5 publications

References 14 publications

Stochastic model of lithium ion conduction in poly(ethylene oxide)

Stochastic model of lithium ion conduction in poly(ethylene oxide)

Polymer geometry and Li+ conduction in poly(ethylene oxide)

Modeling and simulation of Li-ion conduction in poly(ethylene oxide)

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