TY - JOUR
T1 - Computer modeling of water adsorption on silica and silicate glass fracture surfaces
AU - Leed, Elam A.
AU - Pantano, Carlo G.
N1 - Funding Information:
The authors would like to thank Victor A. Bakaev for his contributions to the modeling techniques and his ongoing advice and guidance to this project. The authors also gratefully acknowledge the financial support of the NSF Center for Glass Surfaces, Interfaces and Coatings Research (EEC-9908423).
PY - 2003/9/15
Y1 - 2003/9/15
N2 - Molecular dynamics (MD) has been used to simulate water adsorption behavior on glass fracture surfaces. Energy minimization techniques were developed to obtain energy distributions of surface adsorption sites as well as a breakdown of site energies by site type. MD physisorption simulations were used to illustrate the role of the high-energy sites in the initial adsorption of water molecules onto the surface. It is shown that the strongest adsorption sites are associated with defects in the network, and not with modifier species. The modifier species also introduce water adsorption sites, but they are weaker than those associated with the network defects. Finally, surface hydroxylation is shown to greatly reduce the strength of fracture surface defect sites with respect to physisorption of water.
AB - Molecular dynamics (MD) has been used to simulate water adsorption behavior on glass fracture surfaces. Energy minimization techniques were developed to obtain energy distributions of surface adsorption sites as well as a breakdown of site energies by site type. MD physisorption simulations were used to illustrate the role of the high-energy sites in the initial adsorption of water molecules onto the surface. It is shown that the strongest adsorption sites are associated with defects in the network, and not with modifier species. The modifier species also introduce water adsorption sites, but they are weaker than those associated with the network defects. Finally, surface hydroxylation is shown to greatly reduce the strength of fracture surface defect sites with respect to physisorption of water.
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U2 - 10.1016/S0022-3093(03)00361-2
DO - 10.1016/S0022-3093(03)00361-2
M3 - Article
AN - SCOPUS:0042529027
VL - 325
SP - 48
EP - 60
JO - Journal of Non-Crystalline Solids
JF - Journal of Non-Crystalline Solids
SN - 0022-3093
IS - 1-3
ER -