ArticleScientific reports2016
Liquid-liquid phase separation of N-isopropylpropionamide aqueous solutions above the lower critical solution temperature.
Article in Scientific reports, 2016. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 9 papers.
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Who cites it
9 citing papers in PubMed.
- Driving Forces of UCST and LCST Liquid-Liquid Phase Separations.ACS omega · 2026Article
- Water-Network-Triggered Breakdown: Multiscale Theoretical Insights into PET Hydrolysis under Working Conditions.The journal of physical chemistry. B · 2026Article
- Water-mediated hydrogen bonds and local side-chain interactions in the cooperative collapse and expansion of PNIPAM oligomers.Proceedings of the National Academy of Sciences of the United States of America · 2026Article
- The influence of glycine onZeitschrift fur physikalische Chemie (Frankfurt am Main, Germany) · 2024Article
- The mechanism of self-association of humanJournal of molecular liquids · 2023Article
- Modeling Solution Behavior of Poly(The journal of physical chemistry. B · 2022Article
- Implementation of the Freely Jointed Chain Model to Assess Kinetics and Thermodynamics of Thermosensitive Coil-Globule Transition by Markov States.The journal of physical chemistry. B · 2021Article
- Molecular insights on poly(Physical chemistry chemical physics : PCCP · 2021Article
- Studying the mechanism of phase separation in aqueous solutions of globular proteinsPhysical chemistry chemical physics : PCCP · 2021Article
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Authors and funding
3 authors.
Funding
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Abstract
We investigate driving forces of the liquid-liquid phase separation of N-isopropylpropionamide (NiPPA) aqueous solutions above the lower critical solution temperature using molecular dynamics simulations. Spontaneous phase separations of the model aqueous solution with a modified OPLS-AA force field are observed above the experimentally determined cloud point. The destabilization toward the phase separation is confirmed by temperature dependence of the long-wavelength limit of the concentration-concentration structure factor, the dominant component of which is found to be an increasing effective attraction between NiPPA molecules. At varying temperatures, the potentials of mean force (PMFs) between a pair of NiPPA molecules at infinite dilution are obtained and decomposed into the nonpolar and Coulombic contributions. The nonpolar contribution, arising essentially from molecular volume, promotes association of NiPPA molecules with increasing temperature while the Coulombic one antagonizes the association. Thus, our analysis leads to a conclusion that the driving force of thermally induced aggregation of NiPPA molecules is the temperature dependence of the nonpolar contribution in PMF between NiPPA molecules, not the temperature dependence of the number or strength of hydrogen bonds between NiPPA and water molecules.
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Registered trials
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