Molecular dynamics simulation on the structure and property of amino silicone oil
KONG Hong-yan1, WANG Li-qiang2, SHI A-man1
(1 College of Physics and Information Technology, Shaanxi Normal University, Xi′an 710062, Shaanxi , China; 2 College of Science, Xi′an University of Poses and Telecommunications, Xi′an 710061, Shaanxi , China)
Abstract:
Amino silicone oil system with different molecular weight and amino equivalent is studied by the molecular dynamic simulations, and the relation between the structure and macroscopic property is analyzed. The results show that density, shear viscosity, isometric heat capacity, van der Waals force of the intermolecular of the amino silicone oil system increase with the increasing of the molecular weight and amino equivalent. Whereas, the diffusion coefficient of the atoms decreases with the increasing of the molecular weight and amino equivalent. All the expectation from the simulation studies are basically consistent with the experimental observations.
KeyWords:
amino silicone oil; molecular dynamics simulation; viscosity
