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Molecular-dynamics study of anomalous volumetric behavior of water-benzene mixtures in the vicinity of the critical region
| Title: | Molecular-dynamics study of anomalous volumetric behavior of water-benzene mixtures in the vicinity of the critical region |
| Authors: | Ikawa, Shun-ichi1 Browse this author |
| Authors(alt): | 井川, 駿一1 |
| Issue Date: | 29-Dec-2005 |
| Publisher: | American Institute of Physics |
| Journal Title: | The Journal of Chemical Physics |
| Volume: | 123 |
| Start Page: | 244507 |
| Publisher DOI: | 10.1063/1.2145749 |
| PMID: | 16396549 |
| Abstract: | Molecular-dynamics simulations of water-benzene mixtures at 573 K and pressures in the 85–140 bars range have been performed to examine local structure and dynamics of the mixtures, which exhibit anomalously large volume expansion on mixing as recently found by in situ near-infrared measurements. Fractional charges for a simple-point-charge-type potential of water were adjusted so as to reproduce liquid densities and the gas-to-liquid transition pressure of neat water at 573 K. A Lennard-Jones-type potential for benzene was used and the Lorentz-Berthelot combination rule was applied to the water-benzene interaction. Simulations with a N-P-T ensemble of 800-molecule system have been performed and the results reproduce well the anomalous volumetric behavior of the mixtures with the mole fraction of benzene in the 0.3–0.8 range. Pair distribution functions, coordination numbers, and self-diffusion coefficients for the mixtures are calculated, and it is suggested that the local structure around water molecules undergoes drastic change by dissolution of benzene in the vicinity of the critical region, but that around benzene molecules seems to be understood as that of ordinary liquid mixtures. |
| Rights: | Copyright © 2005 American Institute of Physics |
| Relation: | http://www.aip.org/ |
| Type: | article |
| URI: | http://hdl.handle.net/2115/997 |
| Appears in Collections: | 理学院・理学研究院 (Graduate School of Science / Faculty of Science) > 雑誌発表論文等 (Peer-reviewed Journal Articles, etc)
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Submitter: 井川 駿一
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