E-viri
Odprti dostop
-
Leung, Kevin; Nielsen, Ida M B; Criscenti, Louise J
arXiv.org, 02/2010Paper, Journal Article
Understanding the acid-base behavior of silica surfaces is critical for many nanoscience and bio-nano interface applications. Silanol groups (SiOH) on silica surfaces exhibit two acidity constants--one as acidic as vinegar--but their structural basis remains controversial. The atomic details of the more acidic silanol site govern not just the overall surface charge density at near neutral solution pH, but also how ions and bio-molecules interacts with and bind to silica immersed in water. Using initio molecular dynamics simulations and multiple representative crystalline silica surfaces, we determine the deprotonation free energies of silanol groups with different structural motifs. We show that previously proposed motifs related to chemical connectivity or inter-silanol hydrogen bonds do not yield high acidity. Instead, a plausible candiate for pKa=4.5 silanol groups may be found in locally strained or defected regions with sparse silanol coverage. In the process, irreversible ring-opening reactions of strained silica trimer rings in contact with liquid water are observed.
![loading ... loading ...](themes/default/img/ajax-loading.gif)
Vnos na polico
Trajna povezava
- URL:
Faktor vpliva
Dostop do baze podatkov JCR je dovoljen samo uporabnikom iz Slovenije. Vaš trenutni IP-naslov ni na seznamu dovoljenih za dostop, zato je potrebna avtentikacija z ustreznim računom AAI.
Leto | Faktor vpliva | Izdaja | Kategorija | Razvrstitev | ||||
---|---|---|---|---|---|---|---|---|
JCR | SNIP | JCR | SNIP | JCR | SNIP | JCR | SNIP |
Baze podatkov, v katerih je revija indeksirana
Ime baze podatkov | Področje | Leto |
---|
Povezave do osebnih bibliografij avtorjev | Povezave do podatkov o raziskovalcih v sistemu SICRIS |
---|
Vir: Osebne bibliografije
in: SICRIS
To gradivo vam je dostopno v celotnem besedilu. Če kljub temu želite naročiti gradivo, kliknite gumb Nadaljuj.