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Updated: Jul 13, 2026
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Published on: March 19, 2020
Microstructure of neat alcohols.
Aurélien Perera1, Franjo Sokolić, Larisa Zoranić
1Laboratoire de Physique Théorique de la Matière Condensée (UMR CNRS 1600), Université Pierre et Marie Curie, 4 Place Jussieu, F75252, Paris cedex 05, France.
Summary
Microstructure formation in associated liquids like alcohols is analyzed using correlation functions. Molecular dynamics reveals chainlike and micellelike structures, linked to hydrogen bonding, but struggles with water.
Area of Science:
- Physical Chemistry
- Materials Science
- Computational Chemistry
Background:
- Homogeneous associated liquids exhibit complex microstructures due to intermolecular interactions.
- Understanding these microstructures is crucial for predicting liquid properties and behavior.
- Hydrogen bonding significantly influences the self-assembly and organization of molecules in associated liquids.
Purpose of the Study:
- To analyze microstructure formation in homogeneous associated liquids.
- To investigate the role of hydrogen bonding in liquid self-assembly.
- To compare microstructure analysis in alcohols (methanol, tert-butanol) and water.
Main Methods:
- Utilizing density-density pair correlation functions in direct and reciprocal space.
- Employing an effective local one-body density function for analysis.
- Performing molecular dynamics simulations for methanol and tert-butanol.
Main Results:
- Methanol exhibits chainlike molecular association.
- Tert-butanol displays micellelike microstructures.
- The observed structures are directly related to hydrogen bonding interactions.
Conclusions:
- Density correlation functions effectively reveal microstructure in alcohols.
- The study highlights the distinct self-assembly behaviors of methanol and tert-butanol.
- Challenges in applying these methods to water suggest unique structural properties or limitations of the analytical tools.
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