Theoretical insights into three types of oxidized starch-based adhesives: Chemical stability,water resistance,and shearing viscosity from a molecular viewpoint

To better understand the origin and difference associated with chemical stability,water resistance,and shearing viscosity of three types of different oxidized modified starch-based adhesives,a detailed theoretical investigation from a molecular viewpoint has been performed using the am1 semiempirical level and the dft-b3lyp level,respectively. as a result,our findings suggest that,by mulliken population analysis (mpa),frontier orbital analysis,and electrostatic potential (ep) analysis based on b3lyp/6-31g calculations,the chemical stability,water resistance,and shearing viscosity of the oxidized modified starch-based adhesives are uniformly improved and corresponding difference for each property presents an identical order: the oxidized grafted cross-linked starch-based adhesive > the oxidized grafted starch-based adhesive > the oxidized starch-based adhesive,which is well consistent with experimental results. © 2016 liang junxi et al.