Molecular Simulations of Polyphosphazenes for Biomedical Applications

被引：0
作者：
Jessica L. Kroger
J. R. Fried
机构：
[1] University of Cincinnati,Department of Chemical and Materials Engineering
[2] University of Dayton,Department of Chemical and Materials Engineering
来源：
Journal of Inorganic and Organometallic Polymers and Materials | 2012年 / 22卷
关键词：
Polyphosphazenes; Molecular dynamics; COMPASS force field;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
Properties of four biomedically relevant polyphosphazenes—poly(dichlorophosphazene) (PDCP), poly(glycineethylesterphosphazene) (PGEEP), poly[bis(carboxylatophenoxy)phosphazene] (PCPP) and poly[di(imidazole)phosphazene] (PDIP)—were investigated by molecular dynamics simulations. The densities obtained for these polymers ranged from 1.269 (PGEEP) to 2.174 (crystalline PDCP) g/cm3. As validation of the simulation results, the glass transition temperature of PGEEP was estimated to be 255 K, in agreement with experimental results. Radial distribution functions showed evidence of hydrogen bonding in amorphous PCPP, but little or no hydrogen bonding was observed in the remaining polymers. Hydrogen bonding leads to increased electrostatic interactions in amorphous PCPP, as evidenced by the larger solubility parameter of 19.082 (J/cm3)1/2 obtained for PCPP compared to 14.437, 13.928, and 14.647 (J/cm3)1/2 for amorphous PDCP, PGEEP and PDIP, respectively. Time-correlation functions were calculated for each polymer to determine the relative flexibility of the backbones and side-groups of each polyphosphazene. The backbones and side-groups of both amorphous PDCP and PGEEP show significant flexibility while those of amorphous PCPP and PDIP show more limited motions.
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页码：973 / 984
页数：11
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