Publication result detail

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

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

Original Title

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

English Title

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

Type

WoS Article

Original Abstract

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.

English abstract

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.

Keywords

Electronic continuum correction, scaling charges, physical chemistry

Key words in English

Electronic continuum correction, scaling charges, physical chemistry

Authors

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

RIV year

2020

Released

07.10.2018

Publisher

ROYAL SOC CHEMISTRY

Location

CAMBRIDGE

ISBN

1463-9084

Periodical

PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Volume

20

Number

37

State

United Kingdom of Great Britain and Northern Ireland

Pages from

23954

Pages to

23966

Pages count

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="1463-9076",
  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"
}