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Prog. Theor. Phys. Supplement No.138 (2000) pp. 311-319
Molecular Simulation in Polymer Science: Understanding Experiments Better
Florian Müller-Plathe,
Heiko Schmitz and
Roland Faller
Max-Planck-Institut für Polymerforschung,
Ackermannweg 10, D-55128 Mainz, Germany
(Received October 21, 1999)
Abstract:
New techniques and applications of atomistic molecular simulation
methods are reported. Their aim is to provide a better understanding
of the molecular basis of experimental results. To this end,
calculations are performed of experimentally measurable observables.
These are then compared to experimental results, thus validating the
computational models and procedures. Finally, the simulations are
analysed for the atomistic structural and dynamical properties that
give rise to the experimental observation. In this way, the model
assumptions commonly used in interpreting experimental raw data are
avoided. Two examples are given: the free volume in polymers probed
by positron-annihilation spectroscopy and the local alignment of
polymer chains inferred from NMR measurements.
URL :
http://ptp.ipap.jp/link?PTPS/138/311/
DOI : 10.1143/PTPS.138.311
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D. Reith and F. Müller-Plathe, submitted to J. Chem. Phys.
