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

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12310%2F18%3A43897666" target="_blank" >RIV/60076658:12310/18:43897666 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/00216305:26310/18:PU136197

Výsledek na webu

<a href="https://pubs.rsc.org/en/Content/ArticleLanding/2018/CP/C8CP04535F#!divAbstract" target="_blank" >https://pubs.rsc.org/en/Content/ArticleLanding/2018/CP/C8CP04535F#!divAbstract</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1039/c8cp04535f" target="_blank" >10.1039/c8cp04535f</a>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10301 - Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

S - Specificky vyzkum na vysokych skolach<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2018

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Physical Chemistry Chemical Physics

ISSN

1463-9076

e-ISSN

—

Svazek periodika

20

Číslo periodika v rámci svazku

37

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

13

Strana od-do

23954-23966

Kód UT WoS článku

000446766300012

EID výsledku v databázi Scopus

2-s2.0-85054136086