529
Views
13
CrossRef citations to date
0
Altmetric
Articles

Structure of sodium sulphate aqueous solution/quartz interface: a molecular dynamics simulation

, &
Pages 634-639 | Received 08 Jun 2013, Accepted 21 Aug 2013, Published online: 05 Feb 2014

REFERENCES

  • WangJ, YanG, YangS. Distribution of soluble salts in the cliff strata of the Mogao Grottoes. Hydrogeol Eng Geol. 2010;37(6):116–120.
  • JinZ, ChenG, QianL, SuB, LVG. The research of salt destructive mechanism on the mural paintings of Mogao Grottoes (I). Dunhuang Res. 2009 (3):100–102.
  • JinZ, ChenG, QianL, SuB, LvG. The research of salt destructive mechanism on the frescoes of Mogao Grottoes (II). Dunhuang Res. 2008 (6):50–53.
  • JinZ, ChenG, QianL, SuB, LuG. Study on the mechanism of salt damages on the mural paintings of mogao grottoes. Chem Res Appl. 2009;21(4):450–454.
  • SchererGW. Stress from crystallization of salt. Cement Concrete Res. 2004;34(9):1613–1624.
  • ArgyrisD, TummalaNR, StrioloA, ColeDR. Molecular structure and dynamics in thin water films at the silica and graphite surfaces. J Phys Chem C. 2008;112(35):13587–13599.
  • Romero-Vargas CastrillonS, GiovambattistaN, AksayIA, DebenedettiPG. Effect of surface polarity on the structure and dynamics of water in nanoscale confinement. J Phys Chem B. 2009;113(5):1438–1446.
  • WangJW, KalinichevAG, KirkpatrickRJ. Asymmetric hydrogen bonding and orientational ordering of water at hydrophobic and hydrophilic surfaces: a comparison of water/vapor, water/talc, and water/mica interfaces. J Phys Chem C. 2009;113(25):11077–11085.
  • ArgyrisD, ColeDR, StrioloA. Dynamic behavior of interfacial water at the silica surface. J Phys Chem C. 2009;113(45):19591–19600.
  • ArgyrisD, ColeDR, StrioloA. Ion-specific effects under confinement: the role of interfacial water. ACS Nano. 2010;4(4):2035–2042.
  • ShironoK, DaigujiH. Molecular simulation of the phase behavior of water confined in silica nanopores. J Phys Chem C. 2007;111(22):7938–7946.
  • SkeltonAA, FenterP, KubickiJD, WesolowskiDJ, CummingsPT. Simulations of the quartz(10(1)over-bar1)/water interface: a comparison of classical force fields, Ab initio molecular dynamics, and X-ray reflectivity experiments. J Phys Chem C. 2011;115(5):2076–2088.
  • CeruttiDS, Le TrongI, StenkampRE, LybrandTP. Simulations of a protein crystal: explicit treatment of crystallization conditions links theory and experiment in the streptavidin–biotin complex. Biochemistry. 2008;47(46):12065–12077.
  • MasonPE, DempseyCE, NeilsonGW, BradyJW. Nanometer-scale ion aggregates in aqueous electrolyte solutions: guanidinium sulfate and guanidinium thiocyanate. J Phys Chem B. 2005;109(50):24185–24196.
  • ChialvoAA, SimonsonJM. Solvation and ion pair association in aqueous metal sulfates: interpretation of ndis raw data by isobaric–isothermal molecular dynamics simulation. Collect Czech Chem Commun. 2010;75(4):405–424.
  • WernerssonE, JungwirthP. Effect of water polarizability on the properties of solutions of polyvalent ions: simulations of aqueous sodium sulfate with different force fields. J Chem Theory Comput. 2010;6(10):3233–3240.
  • PegadoL, MarsalekO, JungwirthP, WernerssonE. Solvation and ion-pairing properties of the aqueous sulfate anion: explicit versus effective electronic polarization. Phys Chem Chem Phys. 2012;14(29):10248–10257.
  • LeontyevI, StuchebrukhovA. Accounting for electronic polarization in non-polarizable force fields. Phys Chem Chem Phys. 2011;13(7):2613–2626. 10.1039/C0CP01971B.
  • YuHB, WhitfieldTW, HarderE, LamoureuxG, VorobyovI, AnisimovVM, MacKerellAD, RouxB. Simulating monovalent and divalent ions in aqueous solution using a drude polarizable force field. J Chem Theory Comput. 2010;6(3):774–786.
  • CyganRT, LiangJJ, KalinichevAG. Molecular models of hydroxide, oxyhydroxide, and clay phases and the development of a general force field. J Phys Chem B. 2004;108(4):1255–1266.
  • DelhommelleJ, MillieP. Inadequacy of the Lorentz–Berthelot combining rules for accurate predictions of equilibrium properties by molecular simulation. Mol Phys. 2001;99(8):619–625.
  • BussiG, DonadioD, ParrinelloM. Canonical sampling through velocity rescaling. J Chem Phys. 2007;126(1):014101.
  • ImamuraT, MizukoshiY, IshiyamaT, MoritaA. Surface structures of NaF and Na2SO4 aqueous solutions: specific effects of hard ions on surface vibrational spectra. J Phys Chem C. 2012;116(20):11082–11090.
  • GaoB, LiuZF. A first principles study on the solvation and structure of SO42 − (H2O)(n), n = 6–12. J Chem Phys. 2004;121(17):8299–8306.
  • WanderMCF, ClarkAE. Structural and dielectric properties of quartz–water interfaces. J Phys Chem C. 2008;112(50):19986–19994.

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.