Volume viscosity and ultrasonic relaxation of ethanol–water mixtures studied by molecular dynamics simulations

文献情報

出版日 2022-04-22

DOI 10.1039/D2CP00856D

インパクトファクター 3.676

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要旨

The volume viscosity of ethanol–water mixtures at various compositions was calculated by means of equilibrium molecular dynamics simulations, and the results were compared with acoustic experiments. The volume viscosity exhibited a strong maximum around the ethanol mole fraction of 0.27, which is in agreement with experiments. The relaxation in the 100 ps regime, which had been revealed by ultrasonic spectroscopy, was also reproduced. Analysis of the two-body density and the adiabatic pressure fluctuation demonstrated that the large volume viscosity of the mixture originates from the long-range concentration fluctuation.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.