Molecular Simulations of Physical and Chemical Properties of Poly(Imino Ketone)s

Abstract

Six kinds of poly(imino ketone)s (PIKs) with different structures were designed, involving different ratios of carbonyl and imino groups, and the insertion of two types of bulky groups in the main chain. Under 3D periodic boundary conditions, simulations of physical and chemical properties for PIKs with six different structures on the molecular level, including fractional free volume (FFV) and melt density, solubility, and glass transition temperature, were carried out.

Keywords:

• chemical properties
• molecular simulation
• physical properties
• poly(imino ketone)s

Acknowledgment

We thank the Southwest Computing Center of the China Academy of Physics Engineering for their support of computer simulation. This research was financially supported by the Foundation of National Defense Key Laboratory of High Temperature and Density Plasma Physics (No. 9140C6806030807) and the Science and Technology Development Foundation of the China Academy of Physics Engineering (No. 2011B0302059).