Dissipative particle dynamics simulation parameters and interactions of a hydrogel

Yıl 2018, Cilt: 5 Sayı: 1, 19 - 28, 01.09.2017

Gokhan Kacar

https://doi.org/10.18596/jotcsa.309646

Cited By: 8

Öz

In
this work, we report a parameterization procedure to compute the parameters of
a hydrogel consisting of a hydrophilic polymer and a cross-linker. The system is
parameterized so that coarse-grained dissipative particle dynamics (DPD)
simulations can be performed. Proper computation of the simulation parameters is crucial
in order to represent the inherent chemical nature of the hydrogel and to model
the correct structure. The polymer is parameterized by considering different
volumes for coarse-grained beads. Moreover, the hydrogen bond interactions
should be represented and properly defined in the simulations. To that purpose,
we use a recently introduced parameterization procedure that incorporates the
attraction as a result of the hydrogen bond interactions between relevant beads.
This paper serves as an example of how the realistic simulation parameters of a
hydrophilic polymer can be straightforwardly computed by leading to a proper
determination of the structure and properties. The computational background,
the procedures and the results of the computation are reported and discussed in
this paper.

Anahtar Kelimeler

Dissipative Particle Dynamics method, coarse-grained simulations, polymers

Kaynakça

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