Fast dynamics in coarse-grained polymer models: The effect of the hydrogen bonds

Hossein Ali Karimi-Varzaneh; Paola Carbone; Florian Müller-Plathe

doi:10.1063/1.2993111

Fast dynamics in coarse-grained polymer models: The effect of the hydrogen bonds

Hossein Ali Karimi-Varzaneh
, Paola Carbone
, Florian Müller-Plathe

Research output: Contribution to journal › Article › peer-review

Abstract

Based on a mesoscale model developed recently for polyamide-66, here we present a simple algorithm for reinserting the atomistic details neglected in the coarse-grained (CG) description. The resulting CG and detailed models are tested successfully against several structural properties including the number of hydrogen bonds (HBs). From a quantitative analysis of the HB dynamics and thermodynamics it turns out that the CG model is characterized by a weaker HB network than the corresponding atomic model. We show that the relaxation of the HB network and the diffusion of the polymer chains are coupled. Moreover, we find that the temperature-dependent scaling factor accounting for the fast dynamics of the CG model is strongly linked to the relaxation time of the HB at each temperature. © 2008 American Institute of Physics.

Original language	English
Article number	154904
Journal	Journal of Chemical Physics
Volume	129
Issue number	15
DOIs	https://doi.org/10.1063/1.2993111
Publication status	Published - 2008

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title = "Fast dynamics in coarse-grained polymer models: The effect of the hydrogen bonds",

abstract = "Based on a mesoscale model developed recently for polyamide-66, here we present a simple algorithm for reinserting the atomistic details neglected in the coarse-grained (CG) description. The resulting CG and detailed models are tested successfully against several structural properties including the number of hydrogen bonds (HBs). From a quantitative analysis of the HB dynamics and thermodynamics it turns out that the CG model is characterized by a weaker HB network than the corresponding atomic model. We show that the relaxation of the HB network and the diffusion of the polymer chains are coupled. Moreover, we find that the temperature-dependent scaling factor accounting for the fast dynamics of the CG model is strongly linked to the relaxation time of the HB at each temperature. {\textcopyright} 2008 American Institute of Physics.",

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year = "2008",

doi = "10.1063/1.2993111",

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AU - Karimi-Varzaneh, Hossein Ali

AU - Carbone, Paola

AU - Müller-Plathe, Florian

PY - 2008

Y1 - 2008

N2 - Based on a mesoscale model developed recently for polyamide-66, here we present a simple algorithm for reinserting the atomistic details neglected in the coarse-grained (CG) description. The resulting CG and detailed models are tested successfully against several structural properties including the number of hydrogen bonds (HBs). From a quantitative analysis of the HB dynamics and thermodynamics it turns out that the CG model is characterized by a weaker HB network than the corresponding atomic model. We show that the relaxation of the HB network and the diffusion of the polymer chains are coupled. Moreover, we find that the temperature-dependent scaling factor accounting for the fast dynamics of the CG model is strongly linked to the relaxation time of the HB at each temperature. © 2008 American Institute of Physics.

AB - Based on a mesoscale model developed recently for polyamide-66, here we present a simple algorithm for reinserting the atomistic details neglected in the coarse-grained (CG) description. The resulting CG and detailed models are tested successfully against several structural properties including the number of hydrogen bonds (HBs). From a quantitative analysis of the HB dynamics and thermodynamics it turns out that the CG model is characterized by a weaker HB network than the corresponding atomic model. We show that the relaxation of the HB network and the diffusion of the polymer chains are coupled. Moreover, we find that the temperature-dependent scaling factor accounting for the fast dynamics of the CG model is strongly linked to the relaxation time of the HB at each temperature. © 2008 American Institute of Physics.

U2 - 10.1063/1.2993111

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M3 - Article

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VL - 129

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 15

M1 - 154904

ER -

Fast dynamics in coarse-grained polymer models: The effect of the hydrogen bonds

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