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Updated: Jun 21, 2026

Probing the Structure and Dynamics of Interfacial Water with Scanning Tunneling Microscopy and Spectroscopy
Published on: May 27, 2018
Quantum contributions in the ice phases: the path to a new empirical model for water-TIP4PQ/2005
Carl McBride1, Carlos Vega, Eva G Noya
1Dept. Química-Física I, Fac. de Ciencias Químicas, Universidad Complutense de Madrid, 28040 Madrid, Spain.
Abstract:
With a view to a better understanding of the influence of atomic quantum delocalization effects on the phase behavior of water, path integral simulations have been undertaken for almost all of the known ice phases using the TIP4P/2005 model in conjunction with the rigid rotor propagator proposed by Muser and Berne [Phys. Rev. Lett. 77, 2638 (1996)]. The quantum contributions then being known, a new empirical model of water is developed (TIP4PQ/2005) which reproduces, to a good degree, a number of the physical properties of the ice phases, for example, densities, structure, and relative stabilities.
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