Department of Chemical Engineering, Texas A&M University, College Station, TX, USA.
J Mol Model. 2013 Aug;19(8):3245-53. doi: 10.1007/s00894-013-1828-6. Epub 2013 May 7.
Mechanical and thermal properties of polyvinyl alcohol (PVA) are characterized and analyzed using in situ X-ray photoelectron spectroscopy (XPS) and quantum chemistry calculations. It is found that the carbon peaks-commonly used as the reference for spectroscopic analysis-shift under mechanical and thermal stretching. Results also indicate that, at different temperatures and among the various functional groups present in PVA, the carbon in the C-O group is the most stable. Computational calculations showed that Hartree-Fock/10-31G (d) reproduces the binding energy of core carbon electrons with an accuracy of 95%, which is enough to characterize bonds, allowing the results of the spectroscopic analysis to be corroborated.
采用原位 X 射线光电子能谱（XPS）和量子化学计算对聚乙烯醇（PVA）的力学和热学性能进行了表征和分析。研究发现，力学和热拉伸会导致通常用作光谱分析参考的碳峰发生位移。结果还表明，在不同温度下以及 PVA 中存在的各种官能团中，C-O 基团中的碳是最稳定的。计算结果表明，Hartree-Fock/10-31G(d) 以 95%的精度再现了芯碳电子的结合能，足以对键进行特征化，从而使光谱分析结果得到证实。
