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

作者：Chang, Guanjun^*; Zhang, Lin; Lin, Runxiong

来源：Journal of Macromolecular Science Part B-Physics, 2012, 51(12): 2499-2504.

DOI：10.1080/00222348.2012.680361

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

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.

• 出版日期2012
• 单位青岛科技大学; 中国工程物理研究院; 中国工程物理研究院激光聚变研究中心; 西南科技大学