Molecular modeling of interaction between macromolecules of polyvinyl alcohol and polyaniline

Автор(и)

  • V. V. Kachmaryk Ivan Franko National University of Lviv
  • V. S. Dutka Ivan Franko National University of Lviv
  • Ya. P. Kovalskyi Ivan Franko National University of Lviv

Анотація

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).

##submission.downloads##

Опубліковано

2021-05-12

Номер

Розділ

Фізична хімія