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Unraveling the interplay of temperature with molecular aggregation and miscibility in TEA-water mixtures

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Abstract
In the phase diagram of binary liquid mixtures, a miscibility gap is found with the concomitant liquid-liquid phase separation, wherein temperature is a key parameter in modulating the phase behavior. This includes critical temperatures such as the lower critical solution temperature (LCST) and upper critical solution temperature (UCST). Using a comprehensive approach including molecular dynamics (MD) simulation, graph theoretical analysis and spatial inhomogeneity measurement in an LCST-type mixture, we attempt to establish the relationship between the molecular aggregation pattern and phase behavior in TEA-water mixtures. At lower temperatures of binary liquid mixtures, TEA molecules tend to aggregate while simultaneously interacting with water forming a homogeneous solution. As the temperature increases, these TEA aggregates tend to self-associate by minimizing the interaction with water, which facilitates formation of two distinct liquid phases in the binary liquid. The spatial distribution analysis also reveals that the TEA aggregates compatible with water promote uniform distribution of water molecules, maintaining a homogeneous solution, while the water-incompatible ones generate isolation of water H-bond aggregates, leading to liquid-liquid phase separation in the binary system. This current study on temperature-induced molecular aggregation behavior is anticipated to contribute to a critical understanding of the phase behavior in binary liquid mixtures, including UCST, LCST, and reentrant phase behavior. © 2024 The Royal Society of Chemistry.
Author(s)
Singh, RaviSeo, JiwonRyu, JonghyukChoi, Jun-Ho
Issued Date
2024-07
Type
Article
DOI
10.1039/d4cp02238f
URI
https://scholar.gist.ac.kr/handle/local/9474
Publisher
Royal Society of Chemistry
Citation
Physical Chemistry Chemical Physics, v.26, no.27, pp.18970 - 18982
ISSN
1463-9076
Appears in Collections:
Department of Chemistry > 1. Journal Articles
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