Analysis of the mechanical behavior of amorphous atactic poly(oxypropylene) by atomistic modeling

✍ Scribed by Seung Soon Jang; Won Ho Jo

• Publisher: John Wiley and Sons
• Year: 1999
• Tongue: English
• Weight: 112 KB
• Volume: 8
• Category: Article
• ISSN: 1022-1344
• DOI: 10.1002/(sici)1521-3919(19990101)8:1<1::aid-mats1>3.0.co;2-n

✦ Synopsis

The mechanical behavior of amorphous atactic poly(oxypropylene) was simulated using a molecular mechanics technique. The elastic properties obtained from the well-defined structure were found to be comparable with those obtained from theory and experiment. A simulated stress-strain curve shows a yield point at about e = 0.13 after the linear elastic region. In order to elucidate the relationship of yielding with change in cell structure, various factors, such as dihedral angle distribution, pair correlation, bond orientation, and free volume distribution were analyzed. As a result, yielding and plastic deformation require no specific change in structure. From the stress decomposition into two components, namely, enthalpic and entropic, the thermodynamic yield point was defined as a point where the enthalpic contribution to the total stress vanishes and the entropic contribution is exclusively dominant.