Journal Article

FZJ-2015-03377

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Dynamics of Poly(butylene oxide) Well above the Glass Transition. A Fully Atomistic Molecular Dynamics Simulation Study

Colmenero, J. ; Brodeck, M. ; Arbe, A. (Corresponding Author) ; Richter, D.FZJ*

2013
Soc. Washington, DC

This record in other databases:  

Please use a persistent id in citations: doi:10.1021/ma302452t

Abstract: We present fully atomistic molecular dynamics simulations on poly(butylene oxide) (PBO) at a temperature well above the glass transition. The cell is validated by direct comparison of the calculated intermediate incoherent scattering functions of the hydrogens with those obtained from quasielastic neutron scattering (QENS) measurements [Gerstl, C.; Macromolecules 2012, 45, 7293]. The information contained in the simulated atomic trajectories is first used to check the validity and explore the limits of the model used to interpret the QENS results of that work, which extended also to other members of the series of poly(alkylene oxide)s. Furthermore, the details of the segmental dynamics and the localized motions undergone by the side groups are unveiled from the simulations. Full rotations of the pendant groups take place during the decaging of the main-chain segments.

Keyword(s): Others (1st) ; Others (1st) ; Others (2nd)

---

Contributing Institute(s):

1. JCNS-FRM-II (JCNS (München) ; Jülich Centre for Neutron Science JCNS (München) ; JCNS-FRM-II)
2. Neutronenstreuung (Neutronenstreuung ; JCNS-1)
3. Neutronenstreuung (ICS-1)

Research Program(s):

1. 54G - JCNS (POF2-54G24) (POF2-54G24)

Experiment(s):

1. No specific instrument

---

Database coverage:
; Current Contents - Physical, Chemical and Earth Sciences ; IF >= 5 ; JCR ; NCBI Molecular Biology Database ; SCOPUS ; Science Citation Index ; Science Citation Index Expanded ; Thomson Reuters Master Journal List ; Web of Science Core Collection

---