Molecular simulations of silica-water-silane system using reactive force field potential ReaxFF

Sanjib C. Chowdhury, Bazle Z. Haque, John W. Gillespie, Adri Van Duin, Jan W. Andzelm

Research output: Chapter in Book/Report/Conference proceedingConference contribution

2 Scopus citations


In this paper, molecular dynamics (MD) simulations have been conducted to study the silica glass surface interaction with water and glycidoxypropyltrimethoxy silane (GPS) using reactive force field ReaxFF. At first amorphous silica glass model has been prepared from the crystalline silica glass by heating at high temperature and then cooling to room temperature. This amorphous silica glass surface has then been brought in contact with water and GPS allowing molecular relaxation to occur using ReaxFF potential. Mode-I and mode-II loadings have been conducted to determine the interphase cohesive traction-separation relationships based on bond breakage. Simulation results indicate that cooling rate affects the structural and mechanical properties of the amorphous silica. Hydrolysis of silica surface occurs in presence of water forming silanol on the silica surface. Moreover, interphase properties degrade when weakly bonded water molecules are present in the interphase of the silica-water-silane system. opyright 2014 by University of Delaware, Pennsylvania State University and US Army Research Lab.

Original languageEnglish (US)
Title of host publicationSAMPE Seattle 2014 International Conference and Exhibition
PublisherSoc. for the Advancement of Material and Process Engineering
ISBN (Electronic)9781934551165
StatePublished - 2014
EventSAMPE Tech Seattle 2014 Conference - Seattle, United States
Duration: Jun 2 2014Jun 5 2014

Publication series

NameInternational SAMPE Technical Conference


OtherSAMPE Tech Seattle 2014 Conference
Country/TerritoryUnited States

All Science Journal Classification (ASJC) codes

  • General Materials Science
  • Mechanics of Materials
  • Mechanical Engineering


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