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 language | English (US) |
|---|---|
| Pages (from-to) | 1-26 |
| Number of pages | 26 |
| Journal | Molecular Simulation |
| Volume | 21 |
| Issue number | 1 |
| DOIs | |
| State | Published - 1998 |
Funding
This work was supported by the LBL-DOE program on advanced batteries, the ARO, the Danish Research Councils’ Decentral Parallel Computing Initiative, Odense Steel Shipyard and Novo Nordisk.
Keywords
- Force field
- Molecular dynamics
- Polarizability
- Poly(ethylene oxide)
ASJC Scopus subject areas
- General Chemistry
- Condensed Matter Physics
- General Chemical Engineering
- Information Systems
- General Materials Science
- Modeling and Simulation