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

Result code in 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>
Alternative codes found
RIV/00216305:26310/18:PU136197
Result on the web
<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>

Result language
angličtina
Original language name
Modeling of solid-liquid interfaces using scaled charges: rutile (110) surfaces
Original language description
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.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10301 - Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)

Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
S - Specificky vyzkum na vysokych skolach<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2018
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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