Effect of HPAM hydrolysis degree on catanionic mixtures of DTAB/HPAM: A coarse-grained molecular dynamic simulation

Research Progress of Molecular Simulation in Acrylamide Polymers with High Degree of Polymerization

“…The simulation results showed that the PAM molecular chains tended to adsorb at the junction of the hydrophobic and hydrophilic regions of the SDS micelles, forming a unique “necklace” structure, which was attributed to the hydrophobic interactions between the polymer backbone and the hydrophobic tails of the surfactant. Hu et al [ 43 ] from the China University of Petroleum (East China) investigated the self-assembly behaviour of a mixture of dodecyltrimethylammonium bromide (DTAB) and hydrolysed polyacrylamide (HPAM) using coarse-grained molecular dynamics (CGMD) simulations in conjunction with the Martini force field. The study systematically investigated the effects of DTAB concentration and the degree of hydrolysis of HPAM on the self-assembly structure and formation process.…”

Reproduction of super-multicomponent self-assembled structures and their functionality using coarse-grained molecular simulation – the example of cleansing agents

“…37,47,48 There are also several studies which investigate the morphologies of surfactant solutions using molecular dynamics, 49 or coarsegrained molecular dynamics. 50,51 These methods can reflect hydrogen bonding and more detailed chemical structures compared to the DPD method, but at the same time, they have a large computational cost. Therefore, it is still difficult to reproduce numerous self-assembled structures of multicomponent systems due to computational limits.…”

The Martini Model in Materials Science

“…They could identify the most likely morphology observed in the experiments, namely a bead-like structure caused by PEDOT aggregates on the fibril which are separated by regions with a lower density. [166] The works presented above on mixed ion-electron conductors partly build on earlier developments of Martini models for polyelectrolytes, which include models for polystyrenesulfonate (PSS) [171,174], poly(diallyldimethylammonium) (PDADMA) [171] and, more recently, partially hydrolyzed polyacrylamide (HPAM) [175]. In the case of such highly charged systems, polarizability introduced for water and other beads has been shown to be important [176][177][178][179][180].…”