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.
Dissipative Particle Dynamics method coarse-grained simulations polymers
Konular | Mühendislik, Kimya Mühendisliği |
---|---|
Bölüm | Makaleler |
Yazarlar | |
Yayımlanma Tarihi | 1 Eylül 2017 |
Gönderilme Tarihi | 28 Nisan 2017 |
Kabul Tarihi | 9 Ekim 2017 |
Yayımlandığı Sayı | Yıl 2018 Cilt: 5 Sayı: 1 |