A polarizable, dissociating molecular dynamics model for liquid water

Abstract

We describe a molecular dynamics model for dissociable, polarizable water. The model, which describes both the static and dynamic properties of real water quite reasonably, contains the following features: Self-consistent local fields are calculated in an extension of an earlier algorithm in which the dipole moments of the water are treated as dynamical variables. An intramolecular three-body potential assures that the molecular properties of water are in agreement with experiment. Ewald methods are used to take account of monopole–dipole and dipole–dipole as well as monopole–monopole interactions. The model was optimized using a Monte Carlo procedure in the parameter space which is described.

Coupling a polarizable water model to the hydrated ion–water interaction potential: A test on the Cr3+ hydration

“…Interaction energies are Ϫ26. 8,19,22,32,51,59,[58][59][60] the MCHO potential was chosen mainly because the underlying philosophy of its building and the geometry of the water molecule are completely consistent with the perspective used in the development of the HIW model. The information source is a set of quantummechanical computations and the C L (Lϭ4, 6, 12͒ coefficients of expression ͑1͒ were obtained using the rigid MCY water model, which has exactly the same nuclear relative positions as MCHO, thus facilitating the coupling with the HIW potential.…”

Lewis-inspired representation of dissociable water in clusters and Grotthuss chains

“…Empirical models have the potential to provide a practical compromise between accuracy and tractability. However, fully dissociable water models are few [5][6][7][8] and less straightforward to implement than their non-reactive counterparts [9][10][11][12][13].…”

Dissociative Water Potential for Molecular Dynamics Simulations

“…Other dissociative water potentials exist but are similarly not sufficiently accurate with respect to the liquid equation of state. 10,23 To obtain a more appropriate water potential, we modified the rigid water potential developed by Guillot and Guissani (GG) 15 so that it more accurately reproduced the features of bulk water, but also allowed for dissociation.…”

“…While many water potentials exist, [1][2][3][4][5][6][7][8][9][10][11][12][13][14][15][16][17][18] most are nondissociating, being either rigid or, at most, flexible. Because of the large number of papers regarding simulations of water, the reader is referred to a couple of excellent reviews currently available.…”