Predicting Polymer Properties By Computational Methods. 1. Polyvinyl Chloride and Its Homologs

Abstract

A semiempirical quantum mechanical approach semiempirical minimum neglect differential overlap (MNDO) Hamiltonian has been applied to predict the heat of formation, dipole moment, polarizability, and solubility of polyvinyl chloride (PVC) and several of its homologs. Some of the physical properties of long chain polymers can be estimated from the calculations, using the dimer as a model. To the best of our knowledge, this study is the first attempt to predict polymer properties from relatively small molecule properties.

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Document Details

Document Type
Technical Report
Publication Date
Jan 01, 1991
Accession Number
ADA235434

Entities

People

  • A. Birenzvige
  • G. R. Famini
  • P. N. Krishnan
  • R. E. Morris

Organizations

  • Edgewood Chemical Biological Center

Tags

DTIC Thesaurus Topics

  • Air Force
  • Alkenes
  • Chemical Properties
  • Chemistry
  • Chlorides
  • Computational Science
  • Dipole Moments
  • Engineering
  • Geometry
  • Heat Of Formation
  • Materials
  • Microcapsules
  • Molecules
  • Organic Compounds
  • Physical Properties
  • Polymers
  • Polyvinyls

Fields of Study

  • Chemistry

Readers

  • Organic Chemistry
  • Polymer Science and Engineering.
  • Quantum Chemistry

Technology Areas

  • Quantum Computing