320
Views
8
CrossRef citations to date
0
Altmetric
Articles

Ionic diffusion and proton transfer of MgCl2 and CaCl2 aqueous solutions: an ab initio study under electric field

, &
Pages 373-380 | Received 11 May 2018, Accepted 10 Aug 2018, Published online: 26 Aug 2018

References

  • Hille B. Ion channels of excitable membranes. 3rd Ed. Sunderland, Massachussets U.S.A.: Sinauer Associates, Inc.; 2001.
  • Gaiduk AP, Galli G. Local and global effects of dissolved sodium chloride on the structure of water. J Phys Chem Lett. 2017;8:1496–1502. doi: 10.1021/acs.jpclett.7b00239
  • Bankura A, Carnevale V, Klein ML. Hydration structure of salt solution from ab initio molecular dynamics. J Chem Phys. 2013;138:014501. doi: 10.1063/1.4772761
  • Zhou Y, MacKinnon R. The occupancy of ions in the K+ selectivity filter: charge balance and coupling of ion binding to a protein conformational change underlie high conduction rates. J Mol Biol. 2003;333:965–975. doi: 10.1016/j.jmb.2003.09.022
  • Gurney RW. Ionic processes in solution. New York: McGraw-Hill; 1953.
  • Frank HS, Wen WY. Structural aspects of ion-solvent interaction in aqueous solutions: a suggested picture of water structure. Discuss Farad Soc. 1957;24:133. doi: 10.1039/df9572400133
  • Galamba N. On the effects of temperature, pressure, and dissolved salts on the hydrogen-bond network of water. J Phys Chem B. 2013;117:589. doi: 10.1021/jp309312q
  • Reagan MT, Harris JG, Tester JW. Molecular simulations of dense hydrothermal NaCl-H2O solutions deom subcritical to supercritical conditions. J Phys Chem B. 1999;103:7935–7941. doi: 10.1021/jp990757g
  • Renou R, Ding M, Zhu H, et al. Concentration dependence of the dielectric permittivity, structure, and dynamics of aqueous NaCl solutions: comparison between the drude oscillator and electronic continuum models. J Phys Chem B. 2014;118:3931–3940. doi: 10.1021/jp4118419
  • Ding Y, Hassanali A, Parrinello M. Anomalous water diffusion in salt solutions. Proc Natl Acad Sci. 2014;111:3310–3315. doi: 10.1073/pnas.1400675111
  • Cassone G, Creazzo F, Giaquinta PV, et al. Ionic diffusion and proton transfer in acqueous solutions of alkali metal salts. Phys Chem Chem Phys. 2017;19:20420–20429. doi: 10.1039/C7CP03663A
  • Pye CC, Rudolph WW. An ab initio and Raman investigation of magnesium (II) hydration. J Phys Chem A. 1998;102:9933–9943. doi: 10.1021/jp982709m
  • Ikeda T, Boero M, Terakura K. Hydration properties of magnesium and calcium ions from constrained first principles molecular dynamics. J Chem Phys. 2007;127:074503.
  • Hartkamp R, Coasne B. Structure and transport of aqueous electrolytes: from simple halides to radionuclide ions. J Chem Phys. 2014;141:124508. doi: 10.1063/1.4896380
  • Sammalkorpi M, Karttunen M, Haataja M. Ionic surfactant aggregates in saline solutions: sodium dodecyl sulfate (SDS) in the presence of excess sodium chloride (NaCl) or calcium chloride (CaCl2). J Phys Chem B. 2009;113:5863–5870. doi: 10.1021/jp901228v
  • Kohagen M, Lepsik M, Jungwirth P. Calcium binding to calmodulin by molecular dynamics with effective polarization. J Phys Chem Lett. 2014;5:3964–3969. doi: 10.1021/jz502099g
  • Saitta AM, Saija F, Giaquinta PV. Ab initio molecular dynamics study of dissociation of water under an electric field. Phys Rev Lett. 2012;108:207801. doi: 10.1103/PhysRevLett.108.207801
  • Stuve EM. Ionization of water in interfacial electric fields: an electrochemical view. Chem Phys Lett. 2012;1:519–520.
  • Rothfuss CJ, Medvevev VK, Stuve EM. The influence of the surface electric field on water ionization: a two step dissociative ionization and desorption mechanism for water ion cluster emission from a platinum field emitter tip. J Electroanal Chem. 2003;133:554–555.
  • Hammadi Z, Descoins M, Salanon E, et al. Proton and light ion nanobeams from field ionization of water. Appl Phys Lett. 2013;101:243110.
  • Cassone G, Giaquinta PV, Saija F, et al. Proton conduction in water ices under an electric field. J Phys Chem B. 2014;118:4419–4424. doi: 10.1021/jp5021356
  • Cassone G, Giaquinta PV, Saija F, et al. Liquid methanol under a static electric field. J Chem Phys. 2015;142:054502. doi: 10.1063/1.4907010
  • Saitta AM, Saija F. Miller experiments in atomistic computer simulations. Proc Natl Acad Soc. 2014;111:13768–13773. doi: 10.1073/pnas.1402894111
  • Cassone G, Creazzo F, Giaquinta PV, et al. Ab initio molecular dynamics study of an aqueous NaCl solution under an electric field. Phys Chem Chem Phys. 2016;18:23164–23173. doi: 10.1039/C6CP03926J
  • Cassone G, Giaquinta PV, Saija F, et al. Effect of electric field orientation on the mechanical and electrical properties of water ices: an ab-initio study. J Phys Chem B. 2014;118:12717–12724. doi: 10.1021/jp507376v
  • Giannozzi P, Baroni S, Bonini N, et al. Quantum ESPRESSO: a modular and open-source software project for quantum simulation of materials. J Phys Condens Matter. 2009;21:395502. doi: 10.1088/0953-8984/21/39/395502
  • Car R, Parrinello M. Unified approach for molecular dynamics and density-functional theory. Phys Rev Lett. 1985;55:2471–2474. doi: 10.1103/PhysRevLett.55.2471
  • Berry MV. Quantal phase factors accompanying adiabatic changes. Proc R Soc Lond A. 1984;392:45. doi: 10.1098/rspa.1984.0023
  • Umari P, Pasquarello A. Ab initio molecular dynamics in a finite homogeneous electric field. Phys Rev Lett. 2002;89:157602. doi: 10.1103/PhysRevLett.89.157602
  • English NJ, Waldron CJ. Perspectives on external electric fields in molecular simulation: progress, prospects and challenges. Phys Chem Chem Phys. 2015;17:12407–12440. doi: 10.1039/C5CP00629E
  • Perdew JP, Burke K, Ernzerhof M. Generalized gradient approximation made simple. Phys Rev Lett. 1996;77:3865–3868. and Phys Rev Lett. 1997;78:1396–1396. doi: 10.1103/PhysRevLett.77.3865
  • Marom N, Tkatchenko A, Rossi M, et al. Dispersion interactions with density-functional theory: benchmarking semiempirical and interatomic pairwais corrected density functionals. J Chem Theory Computat. 2011;7:3944–3951. doi: 10.1021/ct2005616
  • Fiolhais C, Nogueira F, Marques M. A primer in density functional theory. Berlin Heidelberg: Springer-Verlag; 2010.
  • Grossman JC, Schwegler E, Draeger EW, et al. Towards an assessment of the accuracy of density functional theory for first principles simulations of water. J Chem Phys. 2003;120:300. doi: 10.1063/1.1630560
  • Soper AK. The radial distribution functions of water as derived from radiation total scattering experiments: is there anything we can say for sure? ISRN Phys Chem. 2013;2013:ID 279463. doi: 10.1155/2013/279463
  • Choudhuri JR, Vanzo D, Madden PA, et al. Dynamic response in nanoelectrowetting on a dielectric. ACS Nano. 2016;10:8536–8544. doi: 10.1021/acsnano.6b03753
  • Tassone F, Mauri F, Car R. Acceleration schemes for ab initio molecular-dynamics simulations and electronic-structure calculations. Phys Rev B. 1994;50:10561–10573. doi: 10.1103/PhysRevB.50.10561
  • Rappe AM, Rabe KM, Kaxiras E, et al. Optimized pseudopotentials. Phys Rev B. 1990;44:13175. doi: 10.1103/PhysRevB.44.13175.3
  • Leberman R, Soper AK. Effect of high salt concentrations on water structure. Nature. 1995;378:364–366. doi: 10.1038/378364a0
  • Helm L, Merbach AE. Water exchange on metal ions: experiments and simulations. Coord Chem Rev. 1999;187:151–181. doi: 10.1016/S0010-8545(99)90232-1
  • Mehandzhiyski AY, Riccardi E, van Erp TS, et al. Ab initio molecular dynamics study on the interactions between carboxylate ions and metal ions in water. J Phys Chem B. 2015;119:10710–10719. doi: 10.1021/acs.jpcb.5b05616
  • Bagchi B, Biswas R. Ionic mobility and ultrafast solvation: control of a slow phenomenon by fast dynamics. Acc Chem Res. 1998;31:181. doi: 10.1021/ar970226f
  • Wolynes PG. Dynamics of electrolyte solutions. Annu Rev Phys Chem. 1980;31:345–376. doi: 10.1146/annurev.pc.31.100180.002021
  • Biswas R, Bagchi B. Limiting ionic conductance of symmetrical, rigid ions in aqueous solutions: temperature dependence and solvent isotope effects. J Amer Chem Soc. 1997;119:5946–5953. doi: 10.1021/ja970118o
  • Biswas R, Bagchi B. Ionic mobility in alcohols: from dielectric friction to the solvent–berg model. J Chem Phys. 1997;106:5587–5598. doi: 10.1063/1.473581
  • Biswas R, Roy S, Bagchi B. Anomalous ion diffusion in dense dipolar liquids. Phys Rev Lett. 1995;75:1098–1101. doi: 10.1103/PhysRevLett.75.1098

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.