Detail publikace

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

KROUTIL, O. BIRIUKOV, D. PREDOTA, M.

Originální název

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

Typ

článek v časopise ve Web of Science, Jimp

Jazyk

angličtina

Originální abstrakt

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.

Klíčová slova

Electronic continuum correction, scaling charges, physical chemistry

Autoři

KROUTIL, O.; BIRIUKOV, D.; PREDOTA, M.

Vydáno

7. 10. 2018

Nakladatel

ROYAL SOC CHEMISTRY

Místo

CAMBRIDGE

ISSN

1463-9084

Periodikum

Physical Chemistry Chemical Physics

Ročník

20

Číslo

37

Stát

Spojené království Velké Británie a Severního Irska

Strany od

23954

Strany do

23966

Strany počet

13

URL

http://apps.webofknowledge.com.ezproxy.lib.vutbr.cz/full_record.do?product=WOS&search_mode=GeneralSearch&qid=5&SID=E6utu8ZPx8q6SyJUR7l&page=1&doc=2

BibTex

@article{BUT163552,
  author="KROUTIL, O. and BIRIUKOV, D. and PREDOTA, M.",
  title="Modeling of solid-liquid interfaces using scaled charges: rutile (110) surfaces",
  journal="Physical Chemistry Chemical Physics",
  year="2018",
  volume="20",
  number="37",
  pages="23954--23966",
  doi="10.1039/c8cp04535f",
  issn="1463-9084",
  url="http://apps.webofknowledge.com.ezproxy.lib.vutbr.cz/full_record.do?product=WOS&search_mode=GeneralSearch&qid=5&SID=E6utu8ZPx8q6SyJUR7l&page=1&doc=2"
}