Molecular Dynamics Modeling of Silicate Glasses

 

Norman T. Huff,

Owens Corning Science and Technology Center, 2790 Columbus Road, Granville, OH 43023-1200

 

Ersan Demiralp, Tahir Çagin, and William A. Goddard III

Materials and Process Simulation Center, 400 South Wilson, Beckman Institute (139-74),

California Institute of Technology, Pasadena, CA 91125

 

The slides for the full talk are available here.

Abstract

An essential component of a glass reinforced polymer materials is the sizing that is applied to the glass fiber during the manufacturing process. This sizing material allows stress applied to the polymer material to be transferred to the glass fiber. However, we do not have a clear picture of how this sizing material interacts with the glass surface and with the polymer system. In order to better understand the chemical reactions occurring at the glass surface, we are attempting to gain an atomic level understanding of the glass surface structure. This required the development of MD force fields which would give reliable glass structural information at atmospheric pressures and would be transferable to glasses of different compositions. The MSC developed a two-body force field which meets these requirements. The ability of this force field to predict several physical properties of silica glass is presented. In addition, the dependence of various structural properties of silica upon the MD algorithm used to generate a simulated silica glass structure are demonstrated.