Experimentally Justified Model-Like Description of Consolidation of Precipitated Silica.docVIP

??? ?? ?????? ?????? Polymers 2011, 3, 2156-2171; doi:10.3390/polym3042156 OPEN ACCESS polymers ISSN 2073-4360 /journal/polymers Article Experimentally Justified Model-Like Description of Consolidation of Precipitated Silica Hussein Sahabi and Matthias Kind * Karlsruhe Institute of Technology (KIT), Institute of Thermal Process Engineering, Kaiserstr. 12, 76128 Karlsruhe, Germany * Author to whom correspondence should be addressed; E-Mail: Matthias.Kind@; Tel.: +49-721-608-423-90; Fax: +49-721-608-434-90. Received: 2 November 2011; in revised form: 13 December 2011 / Accepted: 14 December 2011 / Published: 20 December 2011 Abstract: Colloidal gels are intermediates in the production of highly porous particle systems. In the production process, the gels are fragmented after their creation. These gel fragments consolidate to particles whose application-technological properties are determined by their size and porosity. A model of the consolidation process is proposed: The consolidation process of a gel fragment is simulated with the Molecular Dynamics (MD) method with the assumption of van der Waals forces in interplay with the thermal motion as driving forces for the consolidation. The simulation results are compared with experimental data and with a Monte Carlo (MC) simulation. Keywords: consolidation; Molecular Dynamics; precipitated silica Symbols σ r (finite) distance at which inter-particle potential is zero distance between the particles V interaction energy Acc Acs a Hamaker constant for colloid-colloid interactions Hamaker constant for colloid-solvent interactions radius of the colloidal particles  Polymers 2011, 3 2157 rc cutoff distance df fractal dimension n number of primary particles in the aggregate radius of the aggregate ragg rp radius of the primary particles 1. Introduction Precipitated silica is used as a filling material in the manufacture of shoes, tires and general rubber goods