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Insights into the ethyl lactate + water mixed solvent
Santiago Aparicio1, Rafael Alcalde
1Department of Chemistry, University of Burgos, 09001 Burgos, Spain. sapar@ubu.es
The Journal of Physical Chemistry. B
|October 7, 2009
Summary
The green solvent ethyl lactate + water forms strong hydrogen bonds, creating a highly structured fluid. This molecular interaction significantly impacts its macroscopic properties, crucial for industrial applications.
Area of Science:
- Physical Chemistry
- Materials Science
- Green Solvents
Background:
- Ethyl lactate and water mixtures are important industrial solvents.
- Understanding their macroscopic and microscopic behavior is key for process optimization.
- Existing data lacks detailed molecular-level insights into their interactions.
Purpose of the Study:
- To comprehensively investigate the thermophysical and structural properties of ethyl lactate + water mixtures.
- To elucidate the role of hydrogen bonding in the macroscopic behavior of this green solvent system.
- To establish relationships between molecular-level interactions and bulk fluid properties.
Main Methods:
- Experimental measurements: High-pressure thermophysical data, density, and dynamic viscosity.
- Computational studies: Density Functional Theory (DFT) for complex characterization.
- Molecular Dynamics (MD) simulations for structural and dynamic analysis.
- Atoms in Molecule (AIM) and Natural Bond Orbital (NBO) methods for hydrogen bonding analysis.
Main Results:
- Significant deviations from ideality observed, indicating strong intermolecular hydrogen bonding.
- DFT calculations identified and characterized ethyl lactate/water association complexes.
- MD simulations revealed a highly structured fluid across the entire composition range.
- Hydrogen bonding significantly influences the structure of both water-rich and ethyl lactate-rich phases.
Conclusions:
- Ethyl lactate + water forms a highly structured fluid due to extensive hydrogen bonding.
- The interactions profoundly affect the solvent's macroscopic properties and industrial applicability.
- This study provides a detailed molecular-level understanding of this promising green solvent system.
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