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Preparation of Monodomain Liquid Crystal Elastomers and Liquid Crystal Elastomer Nanocomposites

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Published on: February 6, 2016

Interfaces of propylene carbonate.

Xinli You¹, Mangesh I Chaudhari, Lawrence R Pratt

¹Department of Chemical and Biomolecular Engineering, Tulane University, New Orleans, Louisiana 70118, USA. xyou@tulane.edu

The Journal of Chemical Physics

|March 29, 2013

Summary

This summary is machine-generated.

Molecular dynamics simulations reveal propylene carbonate (PC) wets graphite, accurately predicting its critical temperature and thermal properties. The study details PC molecule interactions and liquid structure for battery applications.

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Area of Science:

Physical Chemistry
Materials Science
Computational Chemistry

Background:

Understanding liquid-solid interactions is crucial for battery electrolytes.
Propylene carbonate (PC) is a common electrolyte solvent with unique properties.

Purpose of the Study:

To investigate the interfacial properties of propylene carbonate on graphite using molecular dynamics.
To accurately predict thermophysical properties of PC and its liquid structure.

Main Methods:

Molecular dynamics simulations were employed to model PC on graphite.
Lennard-Jones interactions were adjusted to match experimental contact angles.
Liquid-vapor interface tensions were extrapolated to determine critical temperature.

Main Results:

Simulations accurately predicted the contact angle of PC on graphite (31°).
A distinct layering and Aztec pyramid structure was observed for nanoscale PC droplets.
Accurate predictions of critical temperature, thermal expansion, and dielectric constants were achieved.
A specific packing motif was identified in liquid PC, influencing molecular dipole alignment.

Conclusions:

Molecular dynamics simulations are effective for studying PC-graphite interfaces and predicting thermophysical properties.
The identified packing motif and molecular interactions are key to understanding PC's behavior in electrochemical systems.
This research provides valuable insights for designing advanced battery electrolytes.