Polarization model for water and its ionic dissociation products

Stillinger, Frank H.; David, Carl W

doi:10.1063/1.436773

Cited by 386 publications

(187 citation statements)

References 27 publications

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“…It is not necessary Polarizable empirical force fields were originally introduced by a number of groups starting in the late 1970's [121][122][123] to include many-body effects. Although they are also "effective" potentials, they treat the response of the electron density to an electric field or condensed phase environment in a more explicit way.…”

Section: Classical and Quantum Simulations Of Water Structurementioning

confidence: 99%

Water Structure from Scattering Experiments and Simulation

2002

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Section: Classical and Quantum Simulations Of Water Structurementioning

confidence: 99%

Water Structure from Scattering Experiments and Simulation

2002

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“…Our approach is similar in spirit to Stillinger's Central Force (CF) [18,19] and Polarization (PM) [5] models. The CF model comprises a set of ingeniously designed, strictly pair-wise potentials that offer a dissociable, three-site water molecule.…”

Section: Introductionmentioning

confidence: 99%

“…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].…”

Section: Introductionmentioning

confidence: 99%

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

et al. 2011

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Proton transfer to and from water is critical to the function of water in many settings. However, it has been challenging to model. Here, we present proof-of-principle for an efficient yet robust model based on Lewis-inspired submolecular particles with interactions that deviate from Coulombic at short distances to take quantum effects into account. This "LEWIS" model provides excellent correspondence with experimental structures for water molecules and water clusters in their neutral, protonated and deprotonated forms, reasonable values for the proton affinities of water and hydroxide, a good value for the strength of the hydrogen bond in the water dimer, the correct order of magnitude for the stretch and bend force constants of water, and the expected time course for Grotthuss transport in water chains.

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“…An interesting polarizable and dissociable potential was suggested by Stillinger and David and applied to water clusters and ion monohydrates. 17 The original MCY model, 18 based on a fit to points on an ab initio dimer surface, has evolved into the NCC-vib potential 19 which includes induced dipole polarization and vibrational flexibility. Sprik and Klein 20 made an early attempt to modify the existing TIP4P potential to include polarization within a Drude oscillator framework particularly suitable for molecular dynamics simulation.…”

Section: Introductionmentioning

confidence: 99%

Polarizable Atomic Multipole Water Model for Molecular Mechanics Simulation

Ren¹,

2003

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A new classical empirical potential is proposed for water. The model uses a polarizable atomic multipole description of electrostatic interactions. Multipoles through the quadrupole are assigned to each atomic center based on a distributed multipole analysis (DMA) derived from large basis set molecular orbital calculations on the water monomer. Polarization is treated via self-consistent induced atomic dipoles. A modified version of Thole's interaction model is used to damp induction at short range. Repulsion-dispersion (vdW) effects are computed from a buffered 14-7 potential. In a departure from most current water potentials, we find that significant vdW parameters are necessary on hydrogen as well as oxygen. The new potential is fully flexible and has been tested versus a variety of experimental data and quantum calculations for small clusters, liquid water, and ice. Overall, excellent agreement with experimental and high level ab initio results is obtained for numerous properties, including cluster structures and energetics and bulk thermodynamic and structural measures. The parametrization scheme described here is easily extended to other molecular systems, and the resulting water potential should provide a useful explicit solvent model for organic solutes and biopolymer modeling. IntroductionEmpirical potential energy functions derived from classical molecular mechanics are central to computational modeling at the atomic level. Molecular mechanics has long enjoyed great success in application to many classes of isolated, gas-phase organic compounds. 1 Beginning with the pioneering work of Bernal and Fowler, 2 water has probably been the target of more potential energy models than any other substance. An interesting overview and historical perspective on the development of water models was recently presented by Finney. 3 Simple nonpolarizable pairwise-additive models that describe the average structure and energetics of liquid water have been in wide use for many years (e.g., TIP3P 4 and SPC 5 ). The recently developed TIP5P potential exhibits excellent agreement with the experimental internal energy, density, and O‚‚‚O radial distribution at room temperature. 6 These models typically use fixed atom-based partial charges to model electrostatics and include polarization response to the environment only in an averaged, mean-field sense. As a result, nonpolarizable potentials that provide excellent descriptions of the homogeneous bulk phase are poor models for gas phase clusters and for nonpolar solutes in polar solvents. For example, the gas phase binding energy of the water dimer is overestimated by more than 30% in the TIP5P model. In application to large biomolecular systems, there is concern that such models cannot correctly account for situations where the same nonpolarizable moiety is exposed to different electrostatic environments, either within a single large static structure or during a course of simulation. In addition, there is an inherent inconsistency in most nonpolarizable models related to thei...

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Polarization model for water and its ionic dissociation products

Cited by 386 publications

References 27 publications

Water Structure from Scattering Experiments and Simulation

Water Structure from Scattering Experiments and Simulation

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

Polarizable Atomic Multipole Water Model for Molecular Mechanics Simulation

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