Home News About Us Contact Contributors Disclaimer Privacy Policy Help FAQ

Home
Search
Quick Search
Advanced
Fulltext
Browse
Collections
Persons
My eDoc
Login
Name:
Password:
Documentation
Help
Support Wiki
Direct access to
document ID:


          Document History for Document ID 28423

Back to latest document version
Document Version Version Comment Date Status
28423.0 [No comment] 09.11.2004 16:52 Released

ID: 28423.0, MPI für Polymerforschung / MPI Polymerforschung
Combined coarse-grained and atomistic simulation of liquid bisphenol A-polycarbonate: Liquid packing and intramolecular structure
Authors:Abrams, C. F.; Kremer, Kurt
Language:English
Date of Publication (YYYY-MM-DD):2003-01-14
Title of Journal:Macromolecules
Journal Abbrev.:Macromolecules
Volume:36
Issue / Number:1
Start Page:260
End Page:267
Review Status:not specified
Audience:Not Specified
Abstract / Description:We present a new coarse-graining scheme for efficient molecular dynamics simulations of polycarbonate liquids and compare its effectiveness to that of a previously presented model which uses a different coarse-grained representation. The effect of more realistically accounting for the excluded volume of the phenylene comonomeric units in the coarse-grained simulation is examined. The new treatment avoids artifacts arising from sphere-packing, which dominate the liquid structure and dynamics in the older scheme, leading to a significant improvement in the equilibration time, for systems run at the typical processing temperature of 570 K. However, we observe only a slight improvement (10-4 eV/atom) in the equilibration of atomistically detailed samples that are inverse-mapped from the equilibrated coarse-grained configurations. Distributions in the atomistically resolved backbone bond and torsion angles are identical using the two schemes, as are computed liquid coherent scattering functions. This indicates that artifacts present at the coarsened level are effectively erased by equilibration at full-blown atomistic resolution, at least for systems with relatively short chains well above the glass transition temperature.
Comment of the Author/Creator:Date: 2003, JAN 14
External Publication Status:published
Document Type:Article
Affiliations:MPI für Polymerforschung
Identifiers:ISI:000180364900034 [ID No:1]
ISSN:0024-9297 [ID No:2]
LOCALID:P-03-278