Experimental and Molecular Dynamics Simulation Study on Sol-Gel Conversion Process of Aluminum Carboxylate System.

Abstract

Due to the lack of relevant in situ characterization techniques, the investigation of aluminum sol–gel progress is lacking. In this study, combined with molecular dynamics simulation and conventional experimental methods, the microstructures, rheological properties, and gelation process of the carboxylic aluminum sol system were studied. The experimental results showed that, with the increase in solid content, the microstructure of the colloid developed from a loose and porous framework to a homogeneous and compact structure. The viscosity of aluminum sol decreased significantly with the increase in temperature, and a temperature above 318 k was more conducive to improving the fluidity. The simulation results show that the increase in free volume and the connectivity of pores in colloidal framework structure were the key factors to improve fluidity. In addition, free water molecules had a higher migration rate, which could assist the rotation and rearrangement of macromolecular chains and also played an essential role in improving fluidity. The Molecular dynamics simulation (MD) results were consistent with experimental results and broaden the scope of experimental research, providing necessary theoretical guidance for enhancing the spinning properties of aluminum sol.