@inproceedings{6aa6f2b825474530a8f45c845a77c721,
title = "Molecular simulations of silica-water-silane system using reactive force field potential ReaxFF",
abstract = "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.",
author = "Chowdhury, {Sanjib C.} and Haque, {Bazle Z.} and Gillespie, {John W.} and {Van Duin}, Adri and Andzelm, {Jan W.}",
year = "2014",
language = "English (US)",
series = "International SAMPE Technical Conference",
publisher = "Soc. for the Advancement of Material and Process Engineering",
booktitle = "SAMPE Seattle 2014 International Conference and Exhibition",
address = "United States",
note = "SAMPE Tech Seattle 2014 Conference ; Conference date: 02-06-2014 Through 05-06-2014",
}