Derivation and evaluation of a flexible SPC model for liquid water

Amira, Sami; Spångberg, Daniel; Hermansson, Kersti

doi:10.1016/j.chemphys.2004.04.024

Cited by 34 publications

(24 citation statements)

References 52 publications

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“…The average iron-oxygen distance for the first and second solvation shells decreases upon oxidation of the ferrous aqueous ion, and the first peak for the ferric ion is much larger than that of the ferrous ion. These results are in near quantitative agreement with work by Ando [42], who employed the TIP3P [68] water model, and Amira et al [69], who used a flexible SPC-type water model [48,70]. For increasing μ values, the maximum of the free-energy barrier shifts towards the left relative to the stable-state minima in Figure 1 and thus towards the product state ( E < 0).…”

Section: Committor Analysissupporting

confidence: 91%

The temperature dependence of the symmetry factor for a model Fe³⁺(aq)/Fe²⁺(aq) redox half reaction

Drechsel-Grau

Sprik

2015

Molecular Physics

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Section: Committor Analysissupporting

confidence: 91%

The temperature dependence of the symmetry factor for a model Fe³⁺(aq)/Fe²⁺(aq) redox half reaction

Drechsel-Grau

Sprik

2015

Molecular Physics

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“…We used a method based on the computation of the density of states or the power spectra. 56 This involves the Fourier transform of the velocity autocorrelation function (VAC) for the relative velocities of a hydrogen atom with respect to the oxygen atom, [56][57][58] where v(0)v(t) is the velocity autocorrelation function and ω is the frequency. This method allows one to obtain the values of the maximum of the bands at a much lower computational cost than the traditional method based on the dipole moment of the system.…”

Section: Power Spectrummentioning

confidence: 99%

A flexible model for water based on TIP4P/2005

González

Abascal

2011

The Journal of Chemical Physics

180

164

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A new flexible water model, TIP4P/2005f, is developed. The idea was to add intramolecular degrees of freedom to the successful rigid model TIP4P/2005 in order to try to improve the predictions for some properties, and to enable the calculation of new ones. The new model incorporates flexibility by means of a Morse potential for the bond stretching and a harmonic term for the angle bending. The parameters have been fitted to account for the peaks of the infrared spectrum of liquid water and to produce an averaged geometry close to that of TIP4P/2005. As for the intermolecular interactions, only a small change in the σ parameter of the Lennard-Jones potential has been introduced. The overall predictions are very close to those of TIP4P/2005. This ensures that the new model may be used with the same confidence as its predecessor in studies where a flexible model is advisable.

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“…All the CPMD simulations were done with the program package CPMD. 25 The initial configuration was taken from an equilibrated classical MD simulation of a single Al 3+ ion in a solution of 32 water molecules at 298 K. The ion-water potential in the classical simulation was taken from Spångberg and Hermansson 12 and the water model used was a flexible Simple Point Charge ͑SPC͒ based model by Amira et al 35 The Car-Parrinello system was first equilibrated for 3 ps, followed by 10 ps of data collection. The time step was 0.16 fs and the effective electron mass was 900 a .…”

Section: B Cpmd Liquid Simulationsmentioning

confidence: 99%

OD vibrations and hydration structure in an Al3+(aq) solution from a Car-Parrinello molecular-dynamics simulation

Amira

Spångberg

Hermansson

2006

The Journal of Chemical Physics

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The optimized geometry, energetics, and vibrational properties of Al(D2O)n3+ clusters, with n = 1,2,4, and 6, have been studied using plane waves, different local basis sets, different methodologies [density-functional theory, MP2, CCSD(T)], and different functionals (BLYP, PBE). Moreover, Car-Parrinello molecular-dynamics (MD) simulations using the BLYP functional, plane waves, and the Vanderbilt ultrasoft pseudopotentials have been performed for an aqueous Al3+ solution with 1 ion and 32 D2O molecules in a periodic box at room temperature, studied for 10 ps. The cluster calculations were performed to pinpoint possible shortcomings of the electronic structure description used in the Car-Parinello MD (CPMD) simulation. For the clusters, the hydration structure and interaction energies calculated with the 'BLYP/plane-wave' approach agree well with high-level ab initio methods but the exchange-correlation functional introduces errors in the OD stretching frequencies (both in the absolute values and in the ion-induced shifts). For the aqueous solution, the CPMD simulation yields structural properties in good agreement with experimental data. The CPMD-simulated OD stretching vibrational band for the first-shell water molecules around Al3+ is strongly downshifted by the influence of the ion and is compared with experimental data from the literature. To make such a comparison meaningful, the influences of a number of systematic effects have been addressed, such as the exchange-correlation functional, the fictitious electron mass, anharmonicity effects, and the small box size in the simulation. Each of these factors (except the last one) is found to affect the OD frequency by 100 cm(-1) or more. The final "corrected" frequencies agree with experiment within approximately 30 cm(-1) for bulk water but are too little downshifted for the first-shell Al3+ (aq) water molecules (by approximately 200 cm(-1)).

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Derivation and evaluation of a flexible SPC model for liquid water

Cited by 34 publications

References 52 publications

The temperature dependence of the symmetry factor for a model Fe³⁺(aq)/Fe²⁺(aq) redox half reaction

The temperature dependence of the symmetry factor for a model Fe³⁺(aq)/Fe²⁺(aq) redox half reaction

A flexible model for water based on TIP4P/2005

OD vibrations and hydration structure in an Al3+(aq) solution from a Car-Parrinello molecular-dynamics simulation

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Derivation and evaluation of a flexible SPC model for liquid water

Cited by 34 publications

References 52 publications

The temperature dependence of the symmetry factor for a model Fe3+(aq)/Fe2+(aq) redox half reaction

The temperature dependence of the symmetry factor for a model Fe3+(aq)/Fe2+(aq) redox half reaction

A flexible model for water based on TIP4P/2005

OD vibrations and hydration structure in an Al3+(aq) solution from a Car-Parrinello molecular-dynamics simulation

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Product

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The temperature dependence of the symmetry factor for a model Fe³⁺(aq)/Fe²⁺(aq) redox half reaction

The temperature dependence of the symmetry factor for a model Fe³⁺(aq)/Fe²⁺(aq) redox half reaction