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Solar M, Binder K, Paul W. Relaxation processes and glass transition of confined polymer melts: A molecular dynamics simulation of 1,4-polybutadiene between graphite walls. J Chem Phys. 2017;146(20):203308doi: 10.1063/1.4975390.
Solar, M., Binder, K., & Paul, W. (2017). Relaxation processes and glass transition of confined polymer melts: A molecular dynamics simulation of 1,4-polybutadiene between graphite walls. The Journal of chemical physics, 146(20), 203308. https://doi.org/10.1063/1.4975390
Solar, M, et al. "Relaxation processes and glass transition of confined polymer melts: A molecular dynamics simulation of 1,4-polybutadiene between graphite walls." The Journal of chemical physics vol. 146,20 (2017): 203308. doi: https://doi.org/10.1063/1.4975390
Solar M, Binder K, Paul W. Relaxation processes and glass transition of confined polymer melts: A molecular dynamics simulation of 1,4-polybutadiene between graphite walls. J Chem Phys. 2017 May 28;146(20):203308. doi: 10.1063/1.4975390. PMID: 28571361.
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J Chem Phys. 2017 May 28;146(20):203308. doi: 10.1063/1.4975390.

Relaxation processes and glass transition of confined polymer melts: A molecular dynamics simulation of 1,4-polybutadiene between graphite walls.

The Journal of chemical physics

M Solar, K Binder, W Paul

Affiliations

  1. Institut Charles Sadron, Université Strasbourg, F-67034 Strasbourg, France.
  2. Institut für Physik, Johannes Gutenberg-Universität, D-55099 Mainz, Germany.
  3. Institut für Physik, Martin Luther-Universität, D-06099 Halle, Germany.

PMID: 28571361 DOI: 10.1063/1.4975390

Abstract

Molecular dynamics simulations of a chemically realistic model for 1,4-polybutadiene in a thin film geometry confined by two graphite walls are presented. Previous work on melts in the bulk has shown that the model faithfully reproduces static and dynamic properties of the real material over a wide temperature range. The present work studies how these properties change due to nano-confinement. The focus is on orientational correlations observable in nuclear magnetic resonance experiments and on the local intermediate incoherent neutron scattering function, F

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