Understanding Multicompartment Micelles Using Dissipative Particle Dynamics Simulation

Abstract

Multicompartment micelles are a new class of nanomaterials that may find wide applications in the fields of drug delivery, nanotechnology and catalysis. Due to their structural complexity, as well as the wide parameter space to explore, experimental investigations are a difficult task, to which molecular simulation may contribute greatly. In this paper, the application of the dissipative particle dynamics simulation technique to the understanding of multicompartment micelles is introduced, illustrating that DPD is a powerful tool for identifying new morphologies by varying block length, block ratio and solvent quality in a systematic way. The formation process of multicompartment micelles, as well as shear effects and the self‐assembly of nanoparticle mixtures in multicompartment micelles, can also be studied well by DPD simulation. The present work shows that DPD, as well as other simulation techniques and theories, can complement experiments greatly, not only in exploring properties in a wider parameter space, but also by giving a preview of phenomena prior to experiments. DPD, as a mesoscopic dynamic simulation technique, is particularly useful for understanding the dynamic processes of multicompartment micelles at a microscopic level.magnified image

Structure–property relationship of pH‐sensitive (PCL)2(PDEA‐b‐PPEGMA)2 micelles: Experiment and DPD simulation

“…The force between each pair of beads is a sum of a conservative force (F C ij ), a dissipative force (F D ij ), and a random force (F R ij ). 29 These forces ensure that DPD method effectively stretches the characteristic time scale of the simulated system compared to the full atomistic and molecular dynamic simulation. 30,31 Additionally, by establishing a relationship between a simple function form of the conservative repulsion in DPD and the FloryHuggins parameter theory, DPD method has been widely applied in the study of mesoscale structures of complex systems.…”

Dissipative particle dynamics simulation on the polymer membrane formation by immersion precipitation

“…They are as universal as possible, so that our simulations conform to the general DPD framework, and the generality of the simulation results is hoped to be kept to the most extent. Of course, one can also use the DPD simulation method to study a specific polymer system by choosing the proper interaction parameters, and by coarse-graining the real polymer to a model 'DPD' chain as Zhong and Liu [36]. But it should be noted that, some standard DPD parameters originated from the work of Groot and Warren [30] were also used in Ref.…”

“…But it should be noted that, some standard DPD parameters originated from the work of Groot and Warren [30] were also used in Ref. [36]. The only parameter to be determined is the conservative interaction strength α ij .…”

Prediction of Surfactants’ Properties using Multiscale Molecular Modeling Tools: A Review

“…Shillcock and Lipowsky [72] have studied complex fluids such as bilayers of molecules, membranes, vesicles by the mean of DPD simulations. Zhong and Liu [73] have also studied complex micelles which could be employed for metamaterials synthesis.…”