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Cristancho D, Zhou Y, Cooper R, et al. Degradation of polyvinyl alcohol under mechanothermal stretching. J Mol Model. 2013;19(8):3245-53doi: 10.1007/s00894-013-1828-6.
Cristancho, D., Zhou, Y., Cooper, R., Huitink, D., Aksoy, F., Liu, Z., Liang, H., & Seminario, J. M. (2013). Degradation of polyvinyl alcohol under mechanothermal stretching. Journal of molecular modeling, 19(8), 3245-53. https://doi.org/10.1007/s00894-013-1828-6
Cristancho, Dahiyana, et al. "Degradation of polyvinyl alcohol under mechanothermal stretching." Journal of molecular modeling vol. 19,8 (2013): 3245-53. doi: https://doi.org/10.1007/s00894-013-1828-6
Cristancho D, Zhou Y, Cooper R, Huitink D, Aksoy F, Liu Z, Liang H, Seminario JM. Degradation of polyvinyl alcohol under mechanothermal stretching. J Mol Model. 2013 Aug;19(8):3245-53. doi: 10.1007/s00894-013-1828-6. Epub 2013 May 07. PMID: 23649348.
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J Mol Model. 2013 Aug;19(8):3245-53. doi: 10.1007/s00894-013-1828-6. Epub 2013 May 07.

Degradation of polyvinyl alcohol under mechanothermal stretching.

Journal of molecular modeling

Dahiyana Cristancho, Yan Zhou, Rodrigo Cooper, David Huitink, Funda Aksoy, Zhi Liu, Hong Liang, Jorge M Seminario

Affiliations

  1. Department of Chemical Engineering, Texas A&M University, College Station, TX, USA.

PMID: 23649348 DOI: 10.1007/s00894-013-1828-6

Abstract

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.

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