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 |
|---|---|
| Pages (from-to) | 1-26 |
| Number of pages | 26 |
| Journal | Molecular Simulation |
| Volume | 21 |
| Issue number | 1 |
| Publication status | Published - 1998 |
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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 journal › Article
}
TY - JOUR
T1 - Oligomers of poly(ethylene oxide)
T2 - Molecular dynamics with a polarizable force field
AU - Kolafa, Jiří
AU - Ratner, Mark A
PY - 1998
Y1 - 1998
N2 - 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.
AB - 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.
KW - Force field
KW - Molecular dynamics
KW - Polarizability
KW - Poly(ethylene oxide)
UR - http://www.scopus.com/inward/record.url?scp=0011383173&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0011383173&partnerID=8YFLogxK
M3 - Article
AN - SCOPUS:0011383173
VL - 21
SP - 1
EP - 26
JO - Molecular Simulation
JF - Molecular Simulation
SN - 0892-7022
IS - 1
ER -