| Attributes | Values |
|---|
| rdf:type
| |
| Description
| - Detailní solvatační struktura u (110) povrchu rutilu (alfa-Ti02) v kontaktu s vodným roztokem byla získána primárně z experimentálně ověřených klasických molekulárních simulací (CMD) povrchu optimizovaného pomocí ab initio v kontaktu s SPC/E vodou. Výsledky byly použity k explicitnímu kvantifikování vodíkových vazeb, které jsou následně použity v rámci MUSIC modelu k predikování protonačních konstant povrchových kyslíků. Kvantově mechanické molekulárně dynamické simulace (QMD) s volně disociující vodou dávajíc vznik rozložení vodíkových vazeb v souladu s výsledky nedisociující SPC/E vody. (cs)
- The detailed solvation structure at the (110) surface of rutile (alpha-TiO2) in contact with bulk liquid water has been obtained primarily from experimentally-verified classical molecular dynamics (CMD) simulations of the ab initio-optimized surface in contact with SPC/E water. The results are used to explicitly quantify H-bonding interactions, which are then used within the refined MUSIC model framework to predict surface oxygen protonation constants. Quantum mechanical molecular dynamics (QMD) simulations in the presence of freely-dissociable water molecules produced H-bond distributions around deprotonated surface oxygens very similar to those obtained by CMD with non-dissociable SPC/E water, thereby confirming that the less computationally intensive CMD simulations provide accurate H-bond information.
- The detailed solvation structure at the (110) surface of rutile (alpha-TiO2) in contact with bulk liquid water has been obtained primarily from experimentally-verified classical molecular dynamics (CMD) simulations of the ab initio-optimized surface in contact with SPC/E water. The results are used to explicitly quantify H-bonding interactions, which are then used within the refined MUSIC model framework to predict surface oxygen protonation constants. Quantum mechanical molecular dynamics (QMD) simulations in the presence of freely-dissociable water molecules produced H-bond distributions around deprotonated surface oxygens very similar to those obtained by CMD with non-dissociable SPC/E water, thereby confirming that the less computationally intensive CMD simulations provide accurate H-bond information. (en)
|
| Title
| - Surface Protonation at the Rutile (110) Interface: Explicit Incorporation of Solvation Structure within the Refined MUSIC Model Framework
- Protonace povrchu na rozhraní (110) rutilu: Explicitní zahrnutí solvatační struktury v rámci vylepšeného MUSIC modelu (cs)
- Surface Protonation at the Rutile (110) Interface: Explicit Incorporation of Solvation Structure within the Refined MUSIC Model Framework (en)
|
| skos:prefLabel
| - Surface Protonation at the Rutile (110) Interface: Explicit Incorporation of Solvation Structure within the Refined MUSIC Model Framework
- Protonace povrchu na rozhraní (110) rutilu: Explicitní zahrnutí solvatační struktury v rámci vylepšeného MUSIC modelu (cs)
- Surface Protonation at the Rutile (110) Interface: Explicit Incorporation of Solvation Structure within the Refined MUSIC Model Framework (en)
|
| skos:notation
| - RIV/67985858:_____/08:00317922!RIV09-AV0-67985858
|
| http://linked.open...avai/riv/aktivita
| |
| http://linked.open...avai/riv/aktivity
| - P(1ET400720507), P(GA203/08/0094), Z(AV0Z40720504)
|
| http://linked.open...iv/cisloPeriodika
| |
| http://linked.open...vai/riv/dodaniDat
| |
| http://linked.open...aciTvurceVysledku
| |
| http://linked.open.../riv/druhVysledku
| |
| http://linked.open...iv/duvernostUdaju
| |
| http://linked.open...titaPredkladatele
| |
| http://linked.open...dnocenehoVysledku
| |
| http://linked.open...ai/riv/idVysledku
| - RIV/67985858:_____/08:00317922
|
| http://linked.open...riv/jazykVysledku
| |
| http://linked.open.../riv/klicovaSlova
| - solid-liquid interface; surface; simulation (en)
|
| http://linked.open.../riv/klicoveSlovo
| |
| http://linked.open...odStatuVydavatele
| - US - Spojené státy americké
|
| http://linked.open...ontrolniKodProRIV
| |
| http://linked.open...i/riv/nazevZdroje
| |
| http://linked.open...in/vavai/riv/obor
| |
| http://linked.open...ichTvurcuVysledku
| |
| http://linked.open...cetTvurcuVysledku
| |
| http://linked.open...vavai/riv/projekt
| |
| http://linked.open...UplatneniVysledku
| |
| http://linked.open...v/svazekPeriodika
| |
| http://linked.open...iv/tvurceVysledku
| - Předota, Milan
- Vlček, Lukáš
- Cummings, P. T.
- Wesolowski, D. J.
- Machesky, M. L.
- Kumar, N.
- Bandura, A. V.
- Kubicki, J. D.
- Ridley, M. K.
- Rosenqvist, J.
- Sofo, J. O.
|
| http://linked.open...ain/vavai/riv/wos
| |
| http://linked.open...n/vavai/riv/zamer
| |
| issn
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| number of pages
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