Molecular dynamics simulation of an aqueous aluminium(III) chloride solution with three‐body interactions

Lauenstein, Albert; Hermansson, Kersti; Lindgren, Jan; Probst, Michael; Bopp, P.

doi:10.1002/1097-461x(2000)80:4/5<892::aid-qua39>3.3.co;2-h

Cited by 8 publications

(11 citation statements)

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“…data compilation in Ref. 1͒ and the previously published classical MD simulations give ion-oxygen distances in the range of 1.89-1.97 Å, [9][10][11][12] while the CPMD simulation with 62 D 2 O molecules ͑CPMD-62͒ yields an ion-oxygen distance of 1.92 Å, 13 all in general agreement with our results. The appearance of the first-shell ion-deuterium peak position from our simulation is the same as for the CPMD-62 simulation, 13 with the iondeuterium peak being just a little wider than the corresponding ion-oxygen peak in both simulations.…”

Section: The First Hydration Shellsupporting

confidence: 91%

“…IR data, combined with frequency-distance correlation curves, suggest a shortening of 0.24 Å. 38 The published classical MD simulations of Al 3+ ͑aq͒ have given shortenings of 0.23, 10 0.08, 11 and 0.20 Å. 12 Our recent CPMD results for Fe 3+ ͑aq͒ ͑Ref.…”

Section: The O¯o Distance Between the First And Second Hydration Shellsmentioning

confidence: 83%

“…Not surprisingly, only a few molecular-dynamics simulations of Al 3+ ͑aq͒ solutions have been published. The previous MD work in the literature consists of simulations based on the hydrated-ion model ͓i.e., the Al͑H 2 O͒ 6 3+ cluster is treated as a rigid entity interacting with the rest of the solution͔ with potentials derived from ab initio calculations, 9,10 simulations with a 2 + 3-body potential derived from ab initio calculations, 11 and simulations with effective three-body and polarizable models, also based on ab initio calculations. 12 The Al 3+ hydration has also been studied by the CPMD method with the HCTH ͑Hamprecht, Cohen, Tozer, and Handy͒ functional and Troullier-Martins pseudopotentials in a periodic box containing 62 water molecules, 1 Al 3+ ͑aq͒ ion, and three Cl − ͑aq͒ ions.…”

Section: Introductionmentioning

confidence: 99%

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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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Section: The First Hydration Shellsupporting

confidence: 91%

Section: The O¯o Distance Between the First And Second Hydration Shellsmentioning

confidence: 83%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

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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“…This model has been frequently employed to simulate aqueous solutions of electrolytes, both in classical (Dietz et al, 1982;Jancso et al 1985;Probst et al, 1985, Probst et al, 1991Hawlicka & Swiatla-Wojcik, 1995, Lavenstein et al 2000Ibuki & Bopp, 2009) and in QM/MM MD (Tongraar & Rode, 2003, Rode et al, 2004, Öhrn & Karlström, 2004Tongraar & Rode, 2005, Payaka et al, 2009Tongraar et al, 2010) simulations. The BJH potential is appropriate to simulate the methanol-water mixtures, because it is fully consistent with the PHH flexible model (Palinkas et al 1987) of the methanol molecule.…”

Section: Effective Pair Potentialsmentioning

confidence: 99%

MD Simulation of the Ion Solvation in Methanol-Water Mixtures

Hawlicka¹,

Rybicki²

2012

Molecular Dynamics - Theoretical Developments and Applications in Nanotechnology and Energy

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“…In the second shell a coordination number of 14 was obtained with Al-O distance of 4.0 A ˚. Lauenstein and coworkers 9 performed an MD simulation of 0.28 M AlCl 3 employing the BJH-CF2 model for water. Sixfold coordination at 1.97 A ˚was observed, the second shell's maximum being located at ca.…”

Section: Introductionmentioning

confidence: 99%

Influence of polarization and many body quantum effects on the solvation shell of Al(iii) in dilute aqueous solution—extended ab initio QM/MM MD simulations

Hofer

Randolf

Rode

2005

Phys. Chem. Chem. Phys.

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Structural properties of the hydrated Al(III) ion have been investigated by ab initio quantum mechanical/ molecular mechanical (QM/MM) molecular dynamics (MD) simulations at double zeta HF quantum mechanical level including only the first and first plus second hydration shell into the QM region. The coordination number in the first shell was found to be 6.0 in both cases, but the inclusion of the second shell into the QM region causes significant changes in the properties of the hydrate. Several structural parameters such as angular distribution functions, radial distribution functions and tilt- and theta-angle distributions were used to fully characterise the hydration structure of Al(III).

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Molecular dynamics simulation of an aqueous aluminium(III) chloride solution with three‐body interactions

Cited by 8 publications

References 0 publications

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

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

MD Simulation of the Ion Solvation in Methanol-Water Mixtures

Influence of polarization and many body quantum effects on the solvation shell of Al(iii) in dilute aqueous solution—extended ab initio QM/MM MD simulations

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