Rare event simulations reveal subtle key steps in aqueous silicate condensation-Reference-Cited by-同舟云学术

Rare event simulations reveal subtle key steps in aqueous silicate condensation

Published:2017 Issue:20 Volume:19 Page:13361-13371
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Moqadam Mahmoud¹²³⁴,Riccardi Enrico¹²³⁴,Trinh Thuat T.⁵⁶⁷⁴,Lervik Anders¹²³⁴,van Erp Titus S.¹²³⁴

Affiliation:

1. Department of Chemistry

2. Norwegian University of Science and Technology (NTNU)

3. Trondheim

4. Norway

5. Department of Civil and Environmental Engineering

6. NTNU

7. 7491 Trondheim

Abstract

A replica exchange transition interface sampling (RETIS) study combined with Born–Oppenheimer molecular dynamics (BOMD) is used to investigate the dynamics, thermodynamics and the mechanism of the early stages of the silicate condensation process.

Funder

Norges Forskningsråd

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2017/CP/C7CP01268C

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1. SAXS and USAXS Investigation on Nanometer-Scaled Precursors in Organic-Mediated Zeolite Crystallization from Gelating Systems

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3. Formation and Structure of Self-Assembled Silica Nanoparticles in Basic Solutions of Organic and Inorganic Cations

4. Monitoring Temporal Evolution of Silicate Species during Hydrolysis and Condensation of Silicates Using Mass Spectrometry

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