Molecular mechanisms of mesoporous silica formation from colloid solution: Ripening-reactions arrest hollow network structures

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Details zur Publikation

Autor(en): Becit B, Duchstein P, Zahn D
Zeitschrift: PLoS ONE
Jahr der Veröffentlichung: 2019
Band: 14
Heftnummer: 3
ISSN: 1932-6203


Abstract

The agglomeration of silica nanoparticles in aqueous solution is investigated from molecular simulations. Mimicking destabilization of colloidal solutions by full removal of protective moieties or surface charge, association of SiO2/Si(OH)(4) core/shell particles leads to rapid proton transfer reactions that account for local silanole -> silica ripening reactions. Yet, such virtually barrier-less binding is only observed within a limited contact zone. Agglomeration hence leads to the formation of oligomers of nanoparticles, whilst full merging into a compact precipitate is hampered by the need for extended structural reorganisation. Implementing sufficiently fast supply from colloidal solution, our simulations show the development of silica networks comprised of covalently bound, yet not fully merged nanoparticles. Within the oligomerized nanoparticle network, coordination numbers range from 2 to 5-which is far below closest packing. Our simulations hence rationalize the formation of covalently bound network structures hosting extended pores. The resulting interfaces to the solvent show water immobilization only for the immediate contact layers, whilst the inner pores exhibit solvent mobility akin to bulk water.


FAU-Autoren / FAU-Herausgeber

Becit, Bahanur
Lehrstuhl für Theoretische Chemie
Duchstein, Patrick Dr.
Lehrstuhl für Theoretische Chemie
Zahn, Dirk Prof. Dr.
Professur für Theoretische Chemie


Zitierweisen

APA:
Becit, B., Duchstein, P., & Zahn, D. (2019). Molecular mechanisms of mesoporous silica formation from colloid solution: Ripening-reactions arrest hollow network structures. PLoS ONE, 14(3). https://dx.doi.org/10.1371/journal.pone.0212731

MLA:
Becit, Bahanur, Patrick Duchstein, and Dirk Zahn. "Molecular mechanisms of mesoporous silica formation from colloid solution: Ripening-reactions arrest hollow network structures." PLoS ONE 14.3 (2019).

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Zuletzt aktualisiert 2019-26-03 um 13:08