Computer Simulations of Quartz (101)-Water Interface over a Range of pH Values
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12310%2F15%3A43888681" target="_blank" >RIV/60076658:12310/15:43888681 - isvavai.cz</a>
Alternative codes found
RIV/60076658:12110/15:43888681
Result on the web
<a href="http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.5b00096" target="_blank" >http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.5b00096</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.jpcc.5b00096" target="_blank" >10.1021/acs.jpcc.5b00096</a>
Alternative languages
Result language
angličtina
Original language name
Computer Simulations of Quartz (101)-Water Interface over a Range of pH Values
Original language description
The original force field for clay materials. (ClayFF) developed by Cygan et al. (J. Phys. Chem. B 2004, 108, 1255) is modified to describe negative charging of the (101) quartz surface above its point of zero charge (pH 2.0-4.5). The modified force fieldadopts the scaled natural bond orbital charges derived by the quantum mechanical calculations which are used to obtain the desired surface charge density and to determine the delocalization of the charge after deprotonation of surface silanol groups. Classical molecular dynamics simulations (CMD) of the (101) surface of alpha-quartz with different surface charge densities (6, -0.03, -0.06 and -0.12 Cm-2) are performed to evaluate the influence of the negative surface charge on interfacial water and adsorption of Na+, Rb+, and Sr2+ ions. The CMD results are compared with ab initio calculations, X-ray experiment, and the triple-layer model. The modified force field can be easily implemented in common molecular dynamics packages and used
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2015
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Physical Chemistry C
ISSN
1932-7447
e-ISSN
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Volume of the periodical
119
Issue of the periodical within the volume
17
Country of publishing house
US - UNITED STATES
Number of pages
13
Pages from-to
9274-9286
UT code for WoS article
000353930700033
EID of the result in the Scopus database
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