Molecular modeling of interaction between macromolecules of polyvinyl alcohol and polyaniline

Authors

  • Ivan Franko National University of Lviv
  • Ivan Franko National University of Lviv
  • Ivan Franko National University of Lviv

Abstract

Quantum-chemical modeling of macromolecules of polyvinyl alcohol (PVA), emeraldine salt of polyaniline (PANI) and its composite (PPC) were performed using the semiempirical PM7 method taking into account the dielectric constant of water (EPS=78.4) as a solvent using the MOPAC2016 program and the Winmostar graphical interface. Thermodynamic calculations of the models were performed using the key parameter THERMO (290,330,10).

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Published

2021-05-12

Issue

2021

Section

Physical Chemistry