From molecules to particles: Quantum-chemical view applied to fumed silica

An extended quantum-chemical study has been performed to examine the flame-generated silica formation at the atomic level. Starting from a set of free molecules, condensation was shown to be a non-barrier and energetically favorable. The coalescence of the formed bare-surface protoparticles can be prevented by particle surface passivation in the course of the hydroxylation reaction. The protoparticle size is determined by a balance of the fusion and hydroxylation/dehydroxylation processes. The main factors responsible for the inherent amorphicity of the fumed silica have been determined.

Авторы
Sheka E. 1 , Khavryutchenko V.2 , Nikitina E. 3
Редакторы
-
Издательство
-
Номер выпуска
1
Язык
Английский
Страницы
71-81
Статус
Опубликовано
Подразделение
-
Номер
-
Том
1
Год
1999
Организации
  • 1 Russ. Peoples' Friendship University, Moscow, Russian Federation
  • 2 Institute of Surface Chemistry, Natl. Academy of Sciences of Ukraine, Kiev, Ukraine
  • 3 Institute of Applied Mechanics, Russian Academy of Sciences, Moscow, Russian Federation
Ключевые слова
Atomistic simulation; Flame-generated nanoparticles; Surface passivation; Vibrational spectrum
Дата создания
19.10.2018
Дата изменения
19.10.2018
Постоянная ссылка
https://repository.rudn.ru/ru/records/article/record/601/