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Characterization of molecular structures and properties of polyurethanes using molecular dynamics simulations

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Abstract

Thermotropic polyurethanes with mesogenic groups in side chains were prepared from two diisocyanates and four diols with stoichiometric ratios of reactive isocyanate (NCO) and hydroxy (OH) groups. Their thermal behavior was determined by differential scanning calorimetry. The effect of structure modifications of the diisocyanates and diols, in particular changes in the mesogen, were investigated. Introduction of mesogenic segments into the polymers suppresses the ordering. Stiff end substituents (phenyl and alkoxy groups) of the mesogens stabilize the mesophases to such an extent that the negative influence of long polymer chains is compensated and the liquid-crystalline properties are recovered. All-atom molecular dynamics simulations in the Cerius 2 modeling environment were carried out to characterize the structures of the polymers. Analysis of the dynamic trajectories at 20, 100, 120 and 170 °C revealed changes in conformation of macromolecules, which correlate with DSC measurements.

Figure Example of structure relaxation of D4/TDI molecule at indicated simulation times (temperature 20 °C): a complete structure; b backbone structure; c top view of molecule

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Acknowledgements

The authors thank the Grant Agency of the Academy of Sciences of the Czech Republic for support under grant No.IAA4112401, Grant Agency of the Czech Republic No.202/03/0818 and Grant Agency of the Ministry of Education No.2741/2003.

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Authors and Affiliations

  1. Faculty of Mathematics and Physics, Charles University, Ke Karlovu 3, 121 16, Prague 2, Czech Republic

    Jarmila Repáková & Michal Ilavský

  2. Institute of Macromolecular Chemistry, Academy of Sciences of the Czech Republic, 162 06 , Prague 6, Czech Republic

    Pavla Čapková, Martin Studenovský & Michal Ilavský

Authors
  1. Jarmila Repáková
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  2. Pavla Čapková
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  3. Martin Studenovský
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  4. Michal Ilavský
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Correspondence to Jarmila Repáková.

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Repáková, J., Čapková, P., Studenovský, M. et al. Characterization of molecular structures and properties of polyurethanes using molecular dynamics simulations. J Mol Model 10, 240–249 (2004). https://doi.org/10.1007/s00894-004-0187-8

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  • DOI: https://doi.org/10.1007/s00894-004-0187-8

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