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Spatial resolution of the electrical conductance of ionic fluids using a Green-Kubo method
R E Jones1, D K Ward2, J A Templeton3
1Mechanics of Materials Department, Sandia National Laboratories, Livermore, California 94550, USA.
The Journal of Chemical Physics
|November 17, 2014
Summary
A new Green-Kubo method spatially resolves transport coefficients in complex mixtures. This approach reveals conductivity variations and anisotropy, crucial for understanding systems like batteries.
Area of Science:
- Computational chemistry
- Physical chemistry
- Materials science
Background:
- Transport coefficients are vital for understanding material properties.
- Existing methods struggle with compositionally heterogeneous systems.
- Accurate spatial resolution of transport is needed for complex mixtures.
Purpose of the Study:
- To develop and validate a Green-Kubo method for spatially resolved transport coefficients.
- To investigate the method's sensitivity and resolution limits.
- To explore applications in heterogeneous systems like electrochemical double layers and batteries.
Main Methods:
- Theoretical development based on mixture theory, Irving-Kirkwood field estimation, and linear response theory.
- Application of standard molecular dynamics techniques.
- Testing on homogeneous salt water and a model electrochemical double layer.
Main Results:
- Demonstrated method sensitivity to system size and parameters using a salt water system.
- Observed significant anisotropy in ionic conductances within an electrochemical double layer model.
- Identified near-wall effects impacting transport properties.
Conclusions:
- The Green-Kubo method successfully provides spatially resolved transport coefficients in heterogeneous mixtures.
- The method highlights anisotropy and local effects crucial for understanding complex systems.
- This technique offers valuable insights for applications in energy storage devices like batteries.
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