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Macromol. Theory Simul. 3/2016
Author(s) -
Venkatanarayanan Ramaswamy I.,
Krishnan Sitaraman,
Sreeram Arvind,
Yuya Philip A.,
Patel Nimitt G.,
Tandia Adama,
McLaughlin John B.
Publication year - 2016
Publication title -
macromolecular theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 56
eISSN - 1521-3919
pISSN - 1022-1344
DOI - 10.1002/mats.201670007
Subject(s) - materials science , polymer , polyacetylene , molecular dynamics , monomer , glass transition , modulus , nanoindentation , polymer science , composite material , polymer chemistry , thermodynamics , physics , computational chemistry , chemistry
Front Cover : The glass transition behaviors and mechanical properties of the π‐conjugated polymers, polyacetylene (PA) and poly( para ‐phenylene vinylene) (PPV), are predicted using atomistic simulations and compared with experimental measurements. The cover shows a molecular dynamics simulation box consisting of PPV molecules. The box, each side of which is about 7.4 nm, is filled with 60 polymer chains that are 40 monomer units long. The stresses generated upon subjecting the simulation box to small deformations are calculated employing force field parameters, and then used to determine the Young's modulus and the Poisson's ratio of the polymer. Also shown are representative data from nanoindentation measurements of PA and PPV at room temperature. Further details, including the temperature variations of the specific volumes, the cohesive energy densities, the torsion angle distributions, and the characteristic ratios of the two polymers, can be found in the article by Ramaswamy I. Venkatanarayanan, Sitaraman Krishnan,* Arvind Sreeram, Philip A. Yuya, Nimitt G. Patel, Adama Tandia, and John B. McLaughlin on page 238.