Molecular Dynamics Analysis on Silica Interface Modeled in Surface Grinding Process for Non-Firing Solidification

Abstract

The industrial manufacturing methods for ceramics are powder mixing, molding, and firing. Ceramics are fired at a higher temperature than metal sintering. For this reason, in the ceramics manufacturing process, a large amount of energy is consumed, and a large amount of carbon dioxide is also emitted, especially in the firing process. Therefore, attention is focused on the non-firing solidification process of ceramics. In this method, after the molding process, there is a solidification process using a solvent instead of firing. In order to realize this solidification process, a grinding process is required to increase the activation energy of the surface of the raw ceramics particle. Therefore, in this study, we set up a molecular dynamics model that simulated grinding and calculated the activation of the silica surface. The grinding of the material surface was modified by the cylindrical indenter of LAMMPS, the material surface was constantly activated by passing multiple indenters continuously instead of a single indenter. As a result, a clear increase in energy was observed. It was suggested that continuous energy input is more effective than local energy input to the surface when reproducing surface activity. Furthermore, activation of the internal structure was observed as in the experiment. Adding water molecules in the relaxation calculation on the activated surface, binding through and without water molecules was observed. It was clarified that there are hydrogen bonds and siloxane bonds in this bond.