Molecular Simulation of Polyacrylic Acid Solutions for Metal- based Aerogels

Due to Polyacrylic acid having the long chain structure with a carboxyl group during the preparation of the metal oxide airgel,introducing the polyacrylic acid as a template agent,to build up the three- dimensional network structure of the airgel microstructure is suitable. Molecular dynamics method to build molecular weight 800,1800,3000,5000 polyacrylic acid in ethanol solution model,while the model simulation of the ethanol solution of different concentrations of polyacrylic acid,the most widely used in the preparation of the experiment a molecular weight of 1800,were calculated. That different model polyacrylic acids were affected by external conditions was determined by the radius of gyration( Rg) of the research solution model. And at the same time,the radial distribution function g( r) were calculated,finding that carbonyl O and polyacrylic acid on the hydroxyl groups of O and H were interacted,having a strong van der Waals mutual role. Taken together,the results,the molecular weight of 1800 polyacrylic acid as metal copper- based airgel template agent,and its concentration control 0. 11g·mL- 1is more reasonable.