Molecular dynamics simulations of a hyperbranched poly(ester amide): statics, dynamics, and hydrogen bonding.
Fully atomistic molecular dynamics simulations are employed in order to examine static and dynamic characteristics of a hyperbranched poly(ester amide), Hybrane, in the bulk state. The force field used is validated via a comparison to available static, dynamic, and thermodynamic data. Properties pertinent to both local and global length scales like atomic and molecular spatial arrangement, bond-reorientation dynamics, shape and size fluctuations, rotational motion of the whole molecule, and diffusional motion are examined in detail in order to assess the relation between microscopic mechanisms and macroscopic behavior. The atomistic-level detail of the model utilized allows a close examination of the intra- and intermolecular hydrogen-bonding formation and the relevant residence time scales; these are among the key factors that determine the behavior of such polymers in the nanoscale, important for a wide range of applications. The detailed nature of the present investigation will provide insight in a more general basis for the behavior of nonregularly branched polymers of comparable molecular weight and similar chemical composition.
Tanis
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Department of Chemical Engineering, Aristotle University of Thessaloniki, 541 24 Thessaloniki, Greece.
Tragoudaras
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Karatasos
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Anastasiadis
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