DOI: 10.1063/1.1336805. Simulations of ice and liquid water over a range of temperatures using the fluctuating charge model

Simulations of ice and liquid water over a range of temperatures using the fluctuating charge model

10.1063/1.1336805

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

The temperature dependence of the thermodynamic and dynamical properties of liquid water using the polarizable fluctuating charge (FQ) model is presented. The properties of ice Ih, both for a perfect lattice with no thermal disorder and at a temperature of 273 K, are also presented. In contrast to nonpolarizable models, the FQ model has a density maximum of water near 277 K. For ice, the model has a dipole moment of the perfect lattice of 3.05 Debye, in good agreement with a recent induction model calculation. The simulations at 273 K and the correct density find that thermal motion decreases the average dipole moment to 2.96 D. The liquid state dipole moment is less than the ice value and decreases with temperature.

Bibliography

Rick, S. W. (2001). Simulations of ice and liquid water over a range of temperatures using the fluctuating charge model. The Journal of Chemical Physics, 114(5), 2276â2283.

Authors 1

Steven W. Rick (first)

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Dates

Type	When
Created	23 years ago (July 26, 2002, 10:14 a.m.)
Deposited	2 years, 1 month ago (July 8, 2023, 3:22 p.m.)
Indexed	1 month, 1 week ago (July 14, 2025, 11:13 p.m.)
Issued	24 years, 6 months ago (Feb. 1, 2001)
Published	24 years, 6 months ago (Feb. 1, 2001)
Published Print	24 years, 6 months ago (Feb. 1, 2001)

Funders 0

None

BibTeX

@article{Rick_2001, title={Simulations of ice and liquid water over a range of temperatures using the fluctuating charge model}, volume={114}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1336805}, DOI={10.1063/1.1336805}, number={5}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Rick, Steven W.}, year={2001}, month=feb, pages={2276–2283} }

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      "URL": "https://pubs.aip.org/jcp/article/114/5/2276/444132/Simulations-of-ice-and-liquid-water-over-a-range"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        2001,
        2,
        1
      ]
    ]
  },
  "references-count": 121,
  "journal-issue": {
    "issue": "5",
    "published-print": {
      "date-parts": [
        [
          2001,
          2,
          1
        ]
      ]
    }
  },
  "URL": "http://dx.doi.org/10.1063/1.1336805",
  "relation": {},
  "ISSN": [
    "0021-9606",
    "1089-7690"
  ],
  "subject": [],
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        2001,
        2,
        1
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        2,
        1
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}