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Orientational Transition in a Liquid Crystal Triggered by the Thermodynamic Growth of Interfacial Wetting Sheets

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Published on: May 15, 2017

Orientational correlations in molecular liquid SnI4.

László Pusztai¹, Szilvia Pothoczki, Shinji Kohara

¹Research Institute for Solid State Physics and Optics, Hungarian Academy of Sciences, P.O. Box 49, Budapest H-1525, Hungary.

The Journal of Chemical Physics

|August 22, 2008

Summary

Reverse Monte Carlo modeling reveals unique molecular orientations in liquid tin tetraiodide (SnI4). Steric effects dominate interactions, with higher-order forces explaining its complex phase behavior under pressure.

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Area of Science:

Condensed Matter Physics
Materials Science
Computational Chemistry

Background:

Understanding liquid structures is crucial for predicting material properties.
Tin tetraiodide (SnI4) exhibits complex phase behavior, particularly at high pressures.
Previous studies on similar molecules (XCl4) showed different orientational preferences.

Purpose of the Study:

To interpret the total scattering structure factor of liquid SnI4 using computational modeling.
To investigate the molecular orientations and intermolecular correlations in liquid SnI4.
To elucidate the driving forces behind SnI4's phase behavior at high pressures.

Main Methods:

Employed reverse Monte Carlo (RMC) modeling to analyze experimental scattering data.
Calculated partial radial distribution functions and molecular orientation correlation functions.
Compared liquid SnI4 with a hard sphere reference system from Monte Carlo simulations.

Main Results:

RMC modeling successfully reproduced experimental results for liquid SnI4.
Observed a significant (20%) occurrence of corner-to-face molecular orientations, unlike symmetric XCl4 liquids.
Demonstrated that excluded volume effects, not two-body interactions, primarily govern intermolecular correlations.

Conclusions:

Higher-order interactions are essential for explaining the observed orientational correlations in liquid SnI4.
These higher-order interactions are key to understanding the rich phase behavior of SnI4 under high pressure.
The unique molecular packing in liquid SnI4 significantly influences its macroscopic properties.