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Heterogeneous dynamics and its length scale in simple ionic liquid models: a computational study.

Soree Kim¹, Sang-Won Park, YounJoon Jung

¹Department of Chemistry, Seoul National University, Seoul 08826, Korea. yjjung@snu.ac.kr.

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|February 11, 2016

Summary

This summary is machine-generated.

Ionic liquids exhibit increased dynamic heterogeneity at lower temperatures. Charged particles show unique crossover behaviors due to enhanced cage effects, impacting their dynamic correlation length.

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Area of Science:

Computational physics and chemistry
Soft matter physics
Materials science

Background:

Dynamic heterogeneity is a key feature in supercooled liquids.
Understanding charge distribution effects is crucial for ionic liquid behavior.
Coarse-grained models simplify complex molecular systems for simulation.

Purpose of the Study:

To numerically investigate dynamic heterogeneity and its length scale in coarse-grained ionic liquid models.
To analyze the impact of cation charge distribution on dynamic heterogeneity.
To compare charged and neutral ionic liquid models.

Main Methods:

Numerical simulations of coarse-grained ionic liquid models.
Examination of spatial displacement and temporal exchange/persistence distributions.
Quantification of dynamic heterogeneity using four-point susceptibility (χ4(t)).
Calculation of dynamic correlation length via fitting the dynamic structure factor (S4(k,t)).

Main Results:

All models showed increased dynamic heterogeneity upon cooling.
Dynamic heterogeneity and correlation length followed a power law relation at low temperatures.
Charged ionic liquid models exhibited crossover behaviors absent in neutral models.
Crossover behaviors were attributed to charge-induced enhanced cage effects.

Conclusions:

Charge distribution significantly influences dynamic heterogeneity in ionic liquids.
Enhanced cage effects in charged systems lead to distinct dynamic behaviors.
The study provides insights into the relationship between charge, structure, and dynamics in ionic liquids.