Oligomers of poly(ethylene oxide): Molecular dynamics with a polarizable force field

Jiří Kolafa, Mark Ratner

Research output: Contribution to journalArticle

10 Citations (Scopus)

Abstract

A semi-empirical force-field for simulating oligomers of poly(ethylene oxide) is developed with the united atom representation for methyl and methylene groups. Polarizability of groups is mimicked by polarizable finite dipoles. The force field parameters are adjusted using both empirical data (density, dipole moments, dielectric constant) and ab initio calculations (dihedral torsion potentials, conformation energies). The molecular dynamics simulations make use of a novel predictor-corrector scheme for the self-consistent field, allowing only one evaluation of forces per integration step. Focus is on quantities related to ionic motion (dielectric constant and viscosity), the gauche effect, and methodology of simulations of complex polarizable molecules.

Original languageEnglish
Pages (from-to)1-26
Number of pages26
JournalMolecular Simulation
Volume21
Issue number1
DOIs
Publication statusPublished - Jan 1 1998

Keywords

  • Force field
  • Molecular dynamics
  • Polarizability
  • Poly(ethylene oxide)

ASJC Scopus subject areas

  • Chemistry(all)
  • Information Systems
  • Modelling and Simulation
  • Chemical Engineering(all)
  • Materials Science(all)
  • Condensed Matter Physics

Fingerprint Dive into the research topics of 'Oligomers of poly(ethylene oxide): Molecular dynamics with a polarizable force field'. Together they form a unique fingerprint.

  • Cite this