Ewald summation versus direct summation of shifted-force potentials for the calculation of electrostatic interactions in solids: A quantitative study

Dufner, Hagen; Brickmann, Jürgen; Schlenkrich, Michael

doi:10.1002/(sici)1096-987x(19970415)18:5<660::aid-jcc7>3.0.co;2-l

Cited by 30 publications

(24 citation statements)

References 29 publications

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“…The electrostatic interactions were computed using the direct summation over the whole domain with no truncation for the Coulomb interactions [30,31].…”

Section: Nemd Methodsmentioning

confidence: 99%

Electric potential distribution in nanoscale electroosmosis: from molecules to continuum

Wang

Liu

Chen

2008

Molecular Simulation

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Electric potential distribution in nanoscale electroosmosis has been investigated using the nonequilibrium molecular dynamics (NEMD), whose results are compared with the continuum based Poisson-Boltzmann (PB) theory. If the bin size of the MD simulation is no smaller than a molecular diameter and the focusing region is limited to the diffusion layer, the ionic density profiles on the bins of the MD results agree well with the predictions based on the Poisson-Boltzmann theory for low and moderate bulk ionic concentrations. The PB equation breaks down at high bulk ionic concentrations, which is also consistent with the macroscopic description.

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“…The electrostatic interactions were computed using the direct summation over the whole domain with no truncation for the Coulomb interactions [30,31].…”

Section: Nemd Methodsmentioning

confidence: 99%

Electric potential distribution in nanoscale electroosmosis: from molecules to continuum

Wang

Liu

Chen

2008

Molecular Simulation

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“…This value has been optimised with the final set of site charges (see below) by minimising the difference between the truncated and the true Madelung forces to below 2%. 23 The simulation boxes contained 4 Â 4 Â 5 units cells (3260 atoms) for fluorapatite 7 and 2 Â 4 Â 5 unit cells (3520 atoms) for hydroxyapatite. 8 …”

Section: Methodsmentioning

confidence: 99%

Potential energy function for apatites

Hauptmann

Dufner

Brickmann

et al. 2003

Phys. Chem. Chem. Phys.

122

132

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An empirical potential energy function for fluor-and for hydroxyapatite is formulated and parametrised. The parameter optimisation involves a hierarchy of reference data and techniques comprising of quantum-chemical calculations for Coulomb interactions and intramolecular contributions, as well as experimental data and molecular dynamics simulations for the remaining nonbonded parameters. For fluorapatite both a flexible and a rigid phosphate model are derived, while for hydroxyapatite only the rigid variant is determined. Simulations with the final models reproduce the experimental crystal parameters within less than 1% deviation for a wide range of temperatures between 73 and 1273 K. In the case of flexible fluorapatite the computed and the experimental infrared spectra at 300 K agree excellently.

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“…One of the most significant ''unresolved'' issues in atomistic simulations is the proper representation of an infinite system, which is critical for the proper treatment of long-range electrostatic effects. Periodic boundary conditions, although appropriate in nonpolar systems for nonelectrostatic problems or in molecular crystals [26], cannot produce truly infinite noncrystalline systems without artifacts when long-range electrostatic interactions are significant. It is only now becoming commonly appreciated that the Ewald method for periodic boundary conditions gives divergent solvation energies for the same solute depending on the size of the simulated system [27].…”

Section: All-atom Modelsmentioning

confidence: 99%