Anomalous pressure dependence of the structure factor in 1,4-polybutadiene melts: a molecular dynamics simulation study

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Publication Type Journal Article
School or College College of Engineering
Department Materials Science & Engineering
Program Center for the Simulation of Accidental Fires and Explosions (C-SAFE)
Creator Bedrov, Dmitro; Smith, Grant D.
Other Author Paul, Wolfgang
Title Anomalous pressure dependence of the structure factor in 1,4-polybutadiene melts: a molecular dynamics simulation study
Date 2004-07
Description Neutron scattering has shown the first diffraction peak in the structure factor of a 1,4-polybutadiene melt under compression to move to larger q values as expected but to decrease significantly in intensity. Simulations reveal that this behavior does not result from loss of structure in the polymer melt upon compression but rather from the generic effects of differences in the pressure dependence of the intermolecular and intramolecular contributions to the melt structure factor and differences in the pressure dependence of the partial structure factors for carbon-carbon and carbon-deuterium intermolecular correlations. This anomalous pressure dependence is not seen for protonated melts.
Type Text
Publisher American Physical Society
Journal Title Physical Review E
Volume 70
Issue 1
DOI 10.1103/PhysRevE.70.011804
citatation_issn 1539-3755
Subject Polymer melts; 1, 4-polybutadiene melts; Pressure; Structure factor
Subject LCSH Polymer melting; Molecular dynamics -- Computer simulation
Language eng
Bibliographic Citation Bedrov, D., Smith, G. D., & Paul, W. (2004). Anomalous pressure dependence of the structure factor in 1,4-polybutadiene melts: a molecular dynamics simulation study. Physical Review E, 70(1), 011804
Rights Management (c) American Physical Society http://dx.doi.org/10.1103/PhysRevE.70.011804
Format Medium application/pdf
Format Extent 53,115 bytes
Identifier ir-main,6926
ARK ark:/87278/s6ks78q3
Setname ir_uspace
Date Created 2012-06-13
Date Modified 2021-05-06
ID 703584
Reference URL https://collections.lib.utah.edu/ark:/87278/s6ks78q3
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