DOI: 10.1063/1.451927. Water-like particles at surfaces. I. The uncharged, unpolarized surface

Water-like particles at surfaces. I. The uncharged, unpolarized surface

10.1063/1.451927

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Monte Carlo computations have been used to study the behavior of the TIPS2 model of water next to various surfaces. This paper reports on the model next to inert plane surfaces at 399 K. This study serves as a preliminary to studies of the model next to other surfaces especially interesting for electrochemistry; these are reported in an accompanying paper. Meanwhile the surface structure and polarization are examined and compared with those previously reported for other water models. There is a mild tendency to form an oriented ice structure near the surface, as had been found [C. Y. Lee, J. A. McCammon, and P. J. Rossky, J. Chem. Phys. 80, 4448 (1984)] for the ST2 model. Extremely vexing convergence problems were encountered, and as well an unexpected anisotropy of the angular distributions. The latter problem turns out to involve questions of the sample shape and boundary conditions and seems to have worrying implications even for simulations of homogeneous fluids of nonspherical particles.

Bibliography

Valleau, J. P., & Gardner, A. A. (1987). Water-like particles at surfaces. I. The uncharged, unpolarized surface. The Journal of Chemical Physics, 86(7), 4162â4170.

Authors 2

John P. Valleau (first)
Anne A. Gardner (additional)

References 25 Referenced 99

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10.1016/S0022-0728(83)80211-3 / J. Electroanal. Chem. (1983)
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Dates

Type	When
Created	23 years ago (July 26, 2002, 9:20 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 12:59 a.m.)
Indexed	1 month, 2 weeks ago (July 4, 2025, 9:03 a.m.)
Issued	38 years, 4 months ago (April 1, 1987)
Published	38 years, 4 months ago (April 1, 1987)
Published Print	38 years, 4 months ago (April 1, 1987)

Funders 0

None

BibTeX

@article{Valleau_1987, title={Water-like particles at surfaces. I. The uncharged, unpolarized surface}, volume={86}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.451927}, DOI={10.1063/1.451927}, number={7}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Valleau, John P. and Gardner, Anne A.}, year={1987}, month=apr, pages={4162–4170} }

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