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A potential model for the study of ices and amorphous water: TIP4P/Ice
Abstract
The ability of several water models to predict the properties of ices is discussed. The emphasis is put on the results for the densities and the coexistence curves between the different ice forms. It is concluded that none of the most commonly used rigid models is satisfactory. A new model specifically designed to cope with solid-phase properties is proposed. The parameters have been obtained by fitting the equation of state and selected points of the melting lines and of the coexistence lines involving different ice forms. The phase diagram is then calculated for the new potential. The predicted melting temperature of hexagonal ice (Ih) at 1bar is 272.2K. This excellent value does not imply a deterioration of the rest of the properties. In fact, the predictions for both the densities and the coexistence curves are better than for TIP4P, which previously yielded the best estimations of the ice properties.
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Cited by
Simulating water with rigid non-polarizable models: a general perspective
Vega, C., & Abascal, J. L. F. (2011) · Physical Chemistry Chemical Physics · doi:10.1039/c1cp22168j · Cited by 991
Self-citationHow Water’s Properties Are Encoded in Its Molecular Structure and Energies
Brini, E., Fennell, C. J., Fernandez-Serra, M., Hribar-Lee, B., Lukšič, M., & Dill, K. A. (2017) · Chemical Reviews · doi:10.1021/acs.chemrev.7b00259 · Cited by 518
Homogeneous Ice Nucleation at Moderate Supercooling from Molecular Simulation
Sanz, E., Vega, C., Espinosa, J. R., Caballero-Bernal, R., Abascal, J. L. F., & Valeriani, C. (2013) · Journal of the American Chemical Society · doi:10.1021/ja4028814 · Cited by 334
Self-citationConformational Recognition of an Intrinsically Disordered Protein
Krieger, J. M., Fusco, G., Lewitzky, M., Simister, P. C., Marchant, J., Camilloni, C., Feller, S. M., & De Simone, A. (2014) · Biophysical Journal · doi:10.1016/j.bpj.2014.03.004 · Cited by 56
Metadata
- Authors
- Abascal, J. L. F., Sanz, E., García Fernández, R., & Vega, C.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2005-06-15
- Volume
- 122
- Issue
- 23
- Pages
- 234511-234511
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2074117796
- Cited by
- 1,627
- References
- 0
- FWCI
- 10.66
- Type
- journal article
- Language
- en
- Open access
- closed
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- Abascal, J. L. F., Sanz, E., García Fernández, R., & Vega, C. (2005). A potential model for the study of ices and amorphous water: TIP4P/Ice. The Journal of Chemical Physics. https://doi.org/10.1063/1.1931662
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