Dissipative Particle Dynamics Simulation Parameters and Interactions of A Hydrogel

Abstract

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