DOI: 10.1063/1.458652. Molecular-dynamics simulation of aqueous mixtures: Methanol, acetone, and ammonia [Penn]

Molecular-dynamics simulation of aqueous mixtures: Methanol, acetone, and ammonia

10.1063/1.458652

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Effective pair-potential models, parametrized to the properties of the pure liquids, have been used in molecular-dynamics simulations of aqueous (binary) mixtures containing methanol, ammonia, or acetone. Results are reported for thermodynamic and structural properties, self-diffusion coefficients, and reorientational correlation times. There is fair agreement with a wide variety of experimental data. The pattern of hydrogen bonding and the distribution of hydrogen-bond lifetimes in the simulated mixtures have been investigated. The observed anomalous behavior of methanol and acetone solutions appears to be related to specific features of the hydrogen bonding—namely, the ability of these molecules to exhibit enhanced acceptor character. As a consequence of the assumed intermolecular potentials, the balance between the competing effects of hydrophobic hydration of methyl groups and hydrogen bonding to oxygen atoms is tipped towards the latter. A number of interesting structural effects have been noted. In particular, the distribution function g(R) for water oxygen atoms sharpens appreciably on addition of the second component. The structure of the water–ammonia system is discussed in detail. There is good accord with available x-ray data at low concentration, but there are no measurements available to test the predictions at high concentration.

Bibliography

Ferrario, M., Haughney, M., McDonald, I. R., & Klein, M. L. (1990). Molecular-dynamics simulation of aqueous mixtures: Methanol, acetone, and ammonia. The Journal of Chemical Physics, 93(7), 5156â5166.

Authors 4

Mauro Ferrario (first)
Michael Haughney (additional)
Ian R. McDonald (additional)
Michael L. Klein (additional)

References 49 Referenced 371

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{'key': '2024021010275369900_r1a', 'first-page': 'C7', 'volume': '45', 'year': '1984', 'journal-title': 'J. Phys. (Paris) Colloq.'} / J. Phys. (Paris) Colloq. (1984)
10.1351/pac198557081083 / Pure Appl. Chem. (1985)
10.1007/BF02861539 / Proc. Indian Acad. Sci. (Chem. Sci.) (1987)
{'key': '2024021010275369900_r3', 'first-page': '425', 'volume': '87', 'year': '1983', 'journal-title': 'Phys. Chem.'} / Phys. Chem. (1983)
{'key': '2024021010275369900_r3a', 'first-page': '168', 'volume': '84', 'year': '1980', 'journal-title': 'Phys. Chem.'} / Phys. Chem. (1980)
10.1063/1.1676585 / J. Chem. Phys. (1971)
{'key': '2024021010275369900_r5'}
10.1021/j100308a038 / J. Phys. Chem. (1987)
10.1063/1.445869 / J. Chem. Phys. (1983)
10.1016/0009-2614(85)85506-8 / Chem. Phys. Lett. (1985)
10.1016/0301-0104(89)80166-1 / Chem. Phys. (1989)
10.1021/ja00522a018 / J. Am. Chem. Soc. (1980)
10.1021/j100398a015 / J. Phys. Chem. (1986)
10.1021/ja00366a001 / J. Am. Chem. Soc. (1982)
10.1021/j100303a011 / J. Phys. Chem. (1987)
10.1080/00268978600101611 / Mol. Phys. (1986)
10.1016/0009-2614(89)87459-7 / Chem. Phys. Lett. (1989)
10.1021/j100300a026 / J. Phys. Chem. (1987)
{'key': '2024021010275369900_r12'}
10.1021/j100365a010 / J. Phys. Chem. (1990)
10.1016/0009-2614(84)80031-7 / Chem. Phys. Lett. (1984)
10.1080/00268978800101411 / Mol. Phys. (1988)
10.1080/00268978600100891 / Mol. Phys. (1986)
{'key': '2024021010275369900_r15', 'first-page': '13', 'volume': '7', 'year': '1984', 'journal-title': 'J. Phys. C'} / J. Phys. C (1984)
10.1016/0040-4020(78)89024-3 / Tetrahedron (1978)
{'key': '2024021010275369900_r17'}
10.1021/ja00289a008 / J. Am. Chem. Soc. (1985)
10.1021/ja00344a001 / J. Am. Chem. Soc. (1983)
10.1063/1.444525 / J. Chem. Phys. (1983)
10.1063/1.447726 / J. Chem. Phys. (1984)
10.1016/0009-2614(82)80210-8 / Chem. Phys. Lett. (1982)
10.1016/0009-2614(80)80529-X / Chem. Phys. Lett. (1980)
10.1139/v85-334 / Can. J. Chem. (1985)
10.1063/1.447334 / J. Chem. Phys. (1984)
10.1080/00268978200100942 / Mol. Phys. (1982)
{'key': '2024021010275369900_r26'}
{'key': '2024021010275369900_r27'}
{'key': '2024021010275369900_r28'}
10.1063/1.447093 / J. Chem. Phys. (1984)
10.1063/1.1670295 / J. Chem. Phys. (1968)
10.1063/1.434330 / J. Chem. Phys. (1977)
10.1107/S0567739468000550 / Acta Crystallogr. Sec. A (1968)
{'key': '2024021010275369900_r32', 'first-page': '77', 'volume': '25a', 'year': '1970', 'journal-title': 'Z. Naturforsch'} / Z. Naturforsch (1970)
10.1021/j100715a008 / J. Phys. Chem. (1970)
10.1021/j100863a035 / J. Phys. Chem. (1967)
10.1063/1.1678963 / J. Chem. Phys. (1973)
10.1039/dc9786600199 / Faraday Discussion Chem. Soc. (1978)
10.1080/00268978200101361 / Mol. Phys. (1982)

Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 9:14 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 7:16 a.m.)
Indexed	1 day, 16 hours ago (Aug. 29, 2025, 6:11 a.m.)
Issued	34 years, 10 months ago (Oct. 1, 1990)
Published	34 years, 10 months ago (Oct. 1, 1990)
Published Print	34 years, 10 months ago (Oct. 1, 1990)

Funders 0

None

BibTeX

@article{Ferrario_1990, title={Molecular-dynamics simulation of aqueous mixtures: Methanol, acetone, and ammonia}, volume={93}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.458652}, DOI={10.1063/1.458652}, number={7}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Ferrario, Mauro and Haughney, Michael and McDonald, Ian R. and Klein, Michael L.}, year={1990}, month=oct, pages={5156–5166} }

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  "published-other": {
    "date-parts": [
      [
        1990,
        10,
        1
      ]
    ]
  },
  "published": {
    "date-parts": [
      [
        1990,
        10,
        1
      ]
    ]
  }
}