Jump to main content
Jump to site search
PLANNED MAINTENANCE Close the message box

Scheduled maintenance work on Wednesday 27th March 2019 from 11:00 AM to 1:00 PM (GMT).

During this time our website performance may be temporarily affected. We apologise for any inconvenience this might cause and thank you for your patience.

Issue 37, 2018
Previous Article Next Article

Modeling of solid–liquid interfaces using scaled charges: rutile (110) surfaces

Author affiliations


Electronic continuum correction (ECC) has been proven to bring significant improvement in the modeling of interactions of ions (especially multivalent) in aqueous solutions. We present a generalization and the first application of this approach to modeling solid–liquid interfaces, which are omnipresent in physical chemistry, geochemistry, and biophysics. Scaling charges of the top layer of surface atoms makes the existing solid models compatible with the ECC models of ions and molecules, allowing the use of modified force fields for a more accurate investigation of interactions of various metal and metal-oxide surfaces with aqueous solutions, including complex biomolecules and multivalent ions. We have reparametrized rutile (110) models with different surface charge densities (from 0 to −0.416 C m−2) and adopted/developed scaled charge force fields for ions, namely Na+, Rb+, Sr2+, and Cl. A good agreement of the obtained molecular dynamics (MD) data with X-ray experiments and previously reported MD results was observed, but changes in the occupancy of various adsorption sites were observed and discussed in detail.

Graphical abstract: Modeling of solid–liquid interfaces using scaled charges: rutile (110) surfaces

Back to tab navigation

Supplementary files

Publication details

The article was received on 17 Jul 2018, accepted on 31 Aug 2018 and first published on 31 Aug 2018

Article type: Paper
DOI: 10.1039/C8CP04535F
Citation: Phys. Chem. Chem. Phys., 2018,20, 23954-23966

  •   Request permissions

    Modeling of solid–liquid interfaces using scaled charges: rutile (110) surfaces

    D. Biriukov, O. Kroutil and M. Předota, Phys. Chem. Chem. Phys., 2018, 20, 23954
    DOI: 10.1039/C8CP04535F

Search articles by author