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- W2160724602 abstract "All-atom molecular dynamics simulations for benzene-water mixtures are performed, aiming to explore the relationship between the microscopic structures and the thermodynamic properties, in particular, the transformation dynamics from the mutually soluble state to the phase-separated state. We find that the molecular aggregation of benzene in the water-rich mixture is distinctly different from that of water in the benzene-rich mixture. This aggregation difference is attributed to the different intermolecular interactions: the clustering of benzene molecules in the water-rich mixture is primarily driven by weak short-distance π-π interactions; while the formation of water clusters in the benzene-rich solution is triggered by long-range dipole-dipole electrostatic interactions. Moreover, the molecular aggregations show double-scaled features: firstly assembling in a quasi-plane at a low concentration, then bulking in three dimensions with an increase in concentration." @default.
- W2160724602 created "2016-06-24" @default.
- W2160724602 creator A5033078510 @default.
- W2160724602 creator A5048768588 @default.
- W2160724602 date "2014-01-01" @default.
- W2160724602 modified "2023-09-25" @default.
- W2160724602 title "Different aggregation dynamics of benzene–water mixtures" @default.
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- W2160724602 doi "https://doi.org/10.1039/c4cp01537a" @default.
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