+ Site Statistics
+ Search Articles
+ Subscribe to Site Feeds
Most Shared
PDF Full Text
+ PDF Full Text
Request PDF Full Text
+ Follow Us
Follow on Facebook
Follow on Twitter
Follow on LinkedIn
+ Translate
+ Recently Requested

Role of van der Waals corrections in first principles simulations of alkali metal ions in aqueous solutions

Role of van der Waals corrections in first principles simulations of alkali metal ions in aqueous solutions

Journal of Chemical Physics 143(19): 194510

By resorting to a novel implementation of the first-principles-based van der Waals correction (vdWC) based on maximally localized Wannier functions (MLWFs), we inspect its performance and assess its reliability for aqueous solutions of alkali metal ions. In our implementation of vdWCs, an efficient extrapolation scheme is introduced to allow for affordable first principles molecular dynamics avoiding the explicit recalculation of MLWFs at each step. We find that vdWCs, when added to the widely used revPBE gradient corrected functional, influence substantially both structural and dynamical properties of water molecules, with particular emphasis on the hydration shell of the alkali cations. These effects are more evident for strong structure-making and -breaking cationic species. Moreover, self-diffusion coefficients and reorientation correlation times of solvating water molecules change systematically, showing a trend in better agreement with experiments with respect to simulations neglecting the long-range dispersion contributions.

(PDF emailed within 0-6 h: $19.90)

Accession: 058791754

Download citation: RISBibTeXText

PMID: 26590545

DOI: 10.1063/1.4935932

Related references

The role of the alkali and chalcogen atoms on the stability of the layered chalcogenide [Formula: see text] (A  =  alkali-metal; M  =  metal-cations; Q  =  chalcogen) compounds: a density functional theory investigation within van der Waals corrections. Journal of Physics. Condensed Matter 29(3): 035402, 2016

Coordination numbers of alkali metal ions in aqueous solutions. Biophysical Chemistry 124(3): 192-199, 2006

Concentration dependence of the diffusion coefficient of hydrogen ions in aqueous solutions of alkali metal salts. Collection of Czechoslovak Chemical Communications 34(1): 168-176, 1969

Rb+ and Na+ spin relaxation in aqueous gellan solutions and implication of selective site binding of alkali metal ions. Biomacromolecules 2(3): 635-640, Fall, 2001

Organic reactions in aqueous media A facile method for the dechlorination of mono- and dichlorobiphenyls using Raney Ni-Al alloy in dilute aqueous solutions of alkali hydroxides or alkali metal carbonates. 2009

Conformational state of dna realized in aqueous solutions of glycine beta alanine gamma aminobutyric acid dna conformational transitions stimulated by alkali metal ions. Biofizika 30(5): 746-749, 1985

Studies on the binding of small ions in protein solutions with the use of membrane electrodes. VII. The binding of the alkali-metal ions in solutions of phosphoproteins. Archives of Biochemistry and Biophysics 77(1): 158-167, 1958

Complexation of metal ions, including alkali-earth and lanthanide(III) ions, in aqueous solution by the ligand 2,2',6',2''-terpyridyl. Inorganic Chemistry 50(7): 2764-2770, 2011

Ion pairing in molecular simulations of aqueous alkali halide solutions. Journal of Physical Chemistry. B 113(19): 6782-6791, 2009

Process for the removal of heavy metal and/or alkali metal cations from aqueous solutions by means of anion exchangers. European Patent Application (EP 286 698): 9, 1988

Thermodynamic quantities of surface formation of aqueous electrolyte solutions VII. Aqueous solution of alkali metal nitrates LiNO3, NaNO3, and KNO3. Journal of Colloid and Interface Science 315(2): 597-600, 2007

Absolute hydration entropies of alkali metal ions from molecular dynamics simulations. Journal of Physical Chemistry. B 113(30): 10255-10260, 2009

Ab initio molecular dynamics simulations for collision between C60 - and alkali-metal ions: A possibility of Li@C60. Physical Review Letters 76(19): 3590-3593, 1996

Fluorometric sensing of alkali metal and alkaline earth metal cations by novel photosensitive monoazacryptand derivatives in aqueous micellar solutions. Organic and Biomolecular Chemistry 3(9): 1787-1794, 2005

Handbook of experimental pharmacology. 13. The alkali metal ions in biology. 2. The alkali metal ions in the organism. Handbuch der experimentellen Pharmakologie, Springer-Verlag, Berlin, xii + 598. Price: DM. 128,, 1960