Oligomers of poly(ethylene oxide)

Molecular dynamics with a polarizable force field

Jiří Kolafa, Mark A 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
Publication statusPublished - 1998

Fingerprint

Dielectric Constant
Ethylene
Force Field
ethylene oxide
Polyethylene oxides
oligomers
Oligomers
Molecular Dynamics
Dipole
field theory (physics)
Oxides
Molecular dynamics
Permittivity
permittivity
molecular dynamics
Ab Initio Calculations
Predictor-corrector
Dipole moment
Conformation
methylene

Keywords

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

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Oligomers of poly(ethylene oxide) : Molecular dynamics with a polarizable force field. / Kolafa, Jiří; Ratner, Mark A.

In: Molecular Simulation, Vol. 21, No. 1, 1998, p. 1-26.

Research output: Contribution to journalArticle

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