A molecular dynamics study of polarizable water

Ahlström, Peter; Wallqvist, Anders; Engström, Sven; Jönsson, Bo

doi:10.1080/00268978900102361

Cited by 417 publications

(269 citation statements)

References 23 publications

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“…9 The second, third and fourth terms give the usual potential energy of the dipoles linearly induced by the electric field. 21,22,23 However, when short-range polarization effects are included, the last term must be added to U PIM . This term is derived taking into account the constitutive relation (2.4) and that the induced dipoles minimize U PIM , i.e.…”

Section: Interaction Modelsmentioning

confidence: 99%

Molecular Dynamics Study of Polarizable Ion Models for Molten AgBr

Bitrián

Trullàs

2006

J. Phys. Chem. B

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Three different polarizable ion models for molten AgBr have been studied by molecular dynamics simulations. The three models are based on a rigid ion model (RIM) with a pair potential of the type proposed by Vashishta and Rahman for α-AgI, to which the induced dipole polarization of the ions is added. In the first (PIM1) the dipole moments are only induced by the local electric field, while in the other two (PIM1s and PIM2s) a short-range overlap induced polarization opposes the electrically induced dipole moments. In the PIM1 and the PIM1s only the anions are assumed polarizable, while in the PIM2s both species are polarizable. Long molecular dynamics simulations show that the PIM2s is an unphysical model since, for some improbable but possible critical configurations, the ions become infinitely polarized. The results of using the PIM1, the PIM1s, as well as those of the simple RIM, have been compared for the static structure and ionic transport properties. The PIM1 reproduces the broad main peak of the total structure factor present in the neutron diffraction data, although the smoothed three-peak feature of this broad peak is slightly overestimated. The structural results for the PIM1s are intermediate between those for the RIM and the PIM1, but fail to reproduce the experimental features within the broad principal peak. Concerning the ionic transport properties, the value of the conductivity obtained using PIM1 is in good agreement with experimental values, while the self-diffusion coefficients and the conductivity for the PIM1s are lower than the corresponding values using the PIM1 and the RIM..

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Section: Interaction Modelsmentioning

confidence: 99%

Molecular Dynamics Study of Polarizable Ion Models for Molten AgBr

Bitrián

Trullàs

2006

J. Phys. Chem. B

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“…Effective simulation strategies for including polarization were originally based on induced dipoles 127,128 that describes the local density distortions or response around a given atom, and the water liquid was one of the first systems in which parameterization of a polarizable model was realized 28,29,[129][130][131][132][133] . Polarizable dipoles describe the induction effect, whereby the electric field caused by other atoms and molecules polarize an atom center, which in turn produces an electric field that affects neighboring centers and their fields.…”

Section: Classical and Quantum Simulations Of Water Structurementioning

confidence: 99%

Water Structure from Scattering Experiments and Simulation

2002

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“…An example of such a model is the modified simple point charge model (SPC 12 ), where an isotropic point polarizability was added to the oxygen atom. 13 In this model the charges on the atomic sites were chosen so as to reproduce the vacuum dipole. The model was able to capture some of the properties of water like rotational correlation times, but overall it was not better than SPC/E for bulk water.…”

Section: Introductionmentioning

confidence: 99%

Molecular Dynamics Simulations of Water with Novel Shell-Model Potentials

2001

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The need for a computationally efficient yet physically realistic water model for molecular simulation is longstanding. To account for intermolecular interactions with other molecules, for example the hydration of biomolecules, the model has to be able to adapt itself to different environments. To this end, a number of water models have been proposed that incorporate polarizability with varying degrees of success. We have developed new water models, flexible as well as rigid, on the basis of the shell concept, with three atoms and an extra particle representing the electronic degrees of freedom. This particle is coupled to a dummy position on the bisector of the molecule by a harmonic spring. We named the models SW, or shell water models. To account for anisotropic polarization, the spring force on the shell particle has been modified to depend on the displacement of the shell particle in the molecular coordinate frame. The model is constructed so as to reproduce the vacuum dipole and quadrupole, and the spring constants are chosen such that the polarizability, be it isotropic or anisotropic, is consistent with experimental data. Then the Lennard-Jones parameters are optimized to reproduce the liquid energy and density. The model is evaluated by checking liquid-and gas-phase properties, and the influences of anisotropy and flexibility are discussed.

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A molecular dynamics study of polarizable water

Cited by 417 publications

References 23 publications

Molecular Dynamics Study of Polarizable Ion Models for Molten AgBr

Molecular Dynamics Study of Polarizable Ion Models for Molten AgBr

Water Structure from Scattering Experiments and Simulation

Molecular Dynamics Simulations of Water with Novel Shell-Model Potentials

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