TY - JOUR
T1 - Molecular dynamics computer simulations of silica surface structure and adsorption of water molecules
AU - Garofalini, Stephen H.
N1 - Funding Information:
Support from the Army Research Office, grant no. DAAL03-86-K-0047, and the Center for Ceramic Research, a New Jersey Commission on Science and Technology Advanced Technology Center at Rutgers University, is gratefully acknowledged. The author would also like to thank Dr. Brad Feuston for useful discussions.
Copyright:
Copyright 2014 Elsevier B.V., All rights reserved.
PY - 1990/4/1
Y1 - 1990/4/1
N2 - Molecular dynamics computer simulations have been used to study the structure of vitreous silica surfaces and adsorption of water molecules onto the silica surface. Results of simulations of bulk vitreous silica using pair potentials and multibody potentials, as well as simulations of the interaction between H4SiO4H2O molecules are presented as the background to the application of these surfaces. The simulations of water adsorption follow the expected trends of dissociation of adsorbed water molecules, silanol formation, siloxane bond rupture, and preferential association of adsorbed water molecules. Visualization of these surface reactions via dynamic graphics enabled observation of the specific mechanisms of adsorption and bond rupture. Most importantly, this visualization indicates the significant complexity involved in this adsortion process.
AB - Molecular dynamics computer simulations have been used to study the structure of vitreous silica surfaces and adsorption of water molecules onto the silica surface. Results of simulations of bulk vitreous silica using pair potentials and multibody potentials, as well as simulations of the interaction between H4SiO4H2O molecules are presented as the background to the application of these surfaces. The simulations of water adsorption follow the expected trends of dissociation of adsorbed water molecules, silanol formation, siloxane bond rupture, and preferential association of adsorbed water molecules. Visualization of these surface reactions via dynamic graphics enabled observation of the specific mechanisms of adsorption and bond rupture. Most importantly, this visualization indicates the significant complexity involved in this adsortion process.
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U2 - 10.1016/0022-3093(90)90184-N
DO - 10.1016/0022-3093(90)90184-N
M3 - Article
AN - SCOPUS:0025419047
VL - 120
SP - 1
EP - 12
JO - Journal of Non-Crystalline Solids
JF - Journal of Non-Crystalline Solids
SN - 0022-3093
IS - 1-3
ER -