A review of coarse-grained simulations of nanogel and microgel particles

A Martin-Molina and M Quesada-Perez, JOURNAL OF MOLECULAR LIQUIDS, 280, 374-381 (2019).

DOI: 10.1016/j.molliq.2019.02.030

This work presents an overview of the latest advances in coarse-grained simulations of nanogels. Computer simulations of polyelectrolytes of a few tens of nanometres are nowadays impracticable at atomistic level. This limitation has therefore resulted in the development of coarse- grained models, which reduce the level of detail in the picture of the system but account for the degree of crosslinking and the complex topology of nanogels. In addition, these models can provide valuable information about steric and electrostatic effects on different single particle properties, such as the swelling behaviour, mass distributions, ionic distributions, effective charge or electrostatic potential. Coarse-grained simulations have also been employed to compute steric and electrostatic forces between nanogels. (C) 2019 Elsevier B.V. All rights reserved.

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