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Solid-state Graft Copolymer Electrolytes for Lithium Battery Applications

Solid-state Graft Copolymer Electrolytes for Lithium Battery Applications

Published on: August 12, 2013

Polymer-solid contacts described by soft, coarse-grained models.

Marcus Müller¹, Birger Steinmüller, Kostas Ch Daoulas

¹Institut für Theoretische Physik, Georg-August-Universität, 37077 Göttingen, Germany. mmueller@theorie.physik.uni-goettingen.de

Physical Chemistry Chemical Physics : PCCP

|March 25, 2011

Summary

This summary is machine-generated.

Coarse-grained models for polymer melts show differences at solid interfaces. Adjusting bead-spring models can match continuous models, improving polymer-solid contact descriptions.

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Area of Science:

Polymer physics
Materials science
Computational modeling

Background:

Soft, coarse-grained models are used to simulate polymer melts.
Accurately describing the polymer-solid interface is crucial for understanding material properties.
The discreteness of polymer chain models can affect simulation accuracy.

Purpose of the Study:

To explore the accuracy of coarse-grained models for polymer melts at solid interfaces.
To investigate the impact of bead-spring discreteness on interface properties.
To develop strategies for improving coarse-grained model predictions.

Main Methods:

Numerical self-consistent field calculations.
Monte-Carlo simulations.
Comparison between bead-spring and continuous Gaussian-thread models.

Main Results:

Significant differences in interface tension and density profiles were observed when the interface width was comparable to the statistical segment length.
Strategies for compensating the discrete nature of bead-spring models were investigated.
Applying an external segment-solid potential adjusted interface tension and density profiles.

Conclusions:

The geometry and interface tension of polymer-solid contacts are key characteristics for coarse-grained models.
Coarse-grained models must accurately reproduce these characteristics for quantitative predictions.
Adjustments to bead-spring models can improve their agreement with continuous models.