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Molecular modeling studies of structural properties of polyvinyl alcohol: a comparative study using INTERFACE force field

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Abstract

Polyvinyl alcohol (PVA) is a material with a variety of applications in separation, biotechnology, and biomedicine. Using combined Monte Carlo and molecular dynamics techniques, we present an extensive comparative study of second- and third-generation force fields Universal, COMPASS, COMPASS II, PCFF, and the newly developed INTERFACE, as applied to this system. In particular, we show that an INTERFACE force field provides a possibility of composing a reliable atomistic model to reproduce density change of PVA matrix in a narrow temperature range (298–348 K) and calculate a thermal expansion coefficient with reasonable accuracy. Thus, the INTERFACE force field may be used to predict mechanical properties of the PVA system, being a scaffold for hydrogels, with much greater accuracy than latter approaches.

Molecular Dynamics and Monte Carlo studies indicate that it is possible to predict properties of the PVA in narrow temperature range by using the INTERFACE force field

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Acknowledgements

This study was supported by the project “Determination of an influence of composition and spatial structure of hydrogels on the properties of entrapped biocatalysts” financed by NCN 2015/19/D/ST8/01899 (Poland). The computations have been carried out in Wroclaw Networking and Supercomputing Centre WCSS under computational grant no. 172 using BIOVIA Materials Studio 8.0 software.

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Authors and Affiliations

  1. Division of Bioprocess and Biomedical Engineering, Faculty of Chemistry, Wroclaw University of Science and Technology, Norwida 4/6, 50-370, Wroclaw, Poland

    Lukasz Radosinski & Karolina Labus

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  1. Lukasz Radosinski
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  2. Karolina Labus
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Correspondence to Lukasz Radosinski.

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Radosinski, L., Labus, K. Molecular modeling studies of structural properties of polyvinyl alcohol: a comparative study using INTERFACE force field. J Mol Model 23, 305 (2017). https://doi.org/10.1007/s00894-017-3472-z

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  • DOI: https://doi.org/10.1007/s00894-017-3472-z

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