We study the temperature behavior of the first four peaks of the oxygen-oxygen radial distribution function of water, simulated by the TIP4P/2005, MB-pol, TIP5P, and SPC/E models and compare to experimental X-ray diffraction data, including a new measurement which extends down to 235 K [H. Pathak et al., J. Chem. Phys. 150, 224506 (2019)]. We find the overall best agreement using the MB-pol and TIP4P/2005 models. We observe, upon cooling, a minimum in the position of the second shell simulated with TIP4P/2005 and SPC/E potentials, located close to the temperature of maximum density. We also calculated the two-body entropy and the contributions coming from the first, second, and outer shells to this quantity. We show that, even if the main contribution comes from the first shell, the contribution of the second shell can become important at low temperature. While real water appears to be less ordered at short distance than obtained by any of the potentials, the different water potentials show more or less order compared to the experiments depending on the considered length-scale.

Camisasca, G., Pathak, H., Wikfeldt, K.T., Pettersson, L.G.M. (2019). Radial distribution functions of water: Models vs experiments. THE JOURNAL OF CHEMICAL PHYSICS, 151(4), 044502 [10.1063/1.5100871].

Radial distribution functions of water: Models vs experiments

Camisasca G.
;
2019-01-01

Abstract

We study the temperature behavior of the first four peaks of the oxygen-oxygen radial distribution function of water, simulated by the TIP4P/2005, MB-pol, TIP5P, and SPC/E models and compare to experimental X-ray diffraction data, including a new measurement which extends down to 235 K [H. Pathak et al., J. Chem. Phys. 150, 224506 (2019)]. We find the overall best agreement using the MB-pol and TIP4P/2005 models. We observe, upon cooling, a minimum in the position of the second shell simulated with TIP4P/2005 and SPC/E potentials, located close to the temperature of maximum density. We also calculated the two-body entropy and the contributions coming from the first, second, and outer shells to this quantity. We show that, even if the main contribution comes from the first shell, the contribution of the second shell can become important at low temperature. While real water appears to be less ordered at short distance than obtained by any of the potentials, the different water potentials show more or less order compared to the experiments depending on the considered length-scale.
Camisasca, G., Pathak, H., Wikfeldt, K.T., Pettersson, L.G.M. (2019). Radial distribution functions of water: Models vs experiments. THE JOURNAL OF CHEMICAL PHYSICS, 151(4), 044502 [10.1063/1.5100871].
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11590/361924
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