Interfacial Interaction Enhanced Rheological Behavior in PAM/CTAC/Salt Aqueous Solution—A Coarse-Grained Molecular Dynamics Study

Abstract

Interfacial interactions within a multi-phase polymer solution play critical roles in processing control and mass transportation in chemical engineering. However, the understandings of these roles remain unexplored due to the complexity of the system. In this study, we used an efficient analytical method—a nonequilibrium molecular dynamics (NEMD) simulation—to unveil the molecular interactions and rheology of a multiphase solution containing cetyltrimethyl ammonium chloride (CTAC), polyacrylamide (PAM), and sodium salicylate (NaSal). The associated macroscopic rheological characteristics and shear viscosity of the polymer/surfactant solution were investigated, where the computational results agreed well with the experimental data. The relation between the characteristic time and shear rate was consistent with the power law. By simulating the shear viscosity of the polymer/surfactant solution, we found that the phase transition of micelles within the mixture led to a non-monotonic increase in the viscosity of the mixed solution with the increase in concentration of CTAC or PAM. We expect this optimized molecular dynamic approach to advance the current understanding on chemical–physical interactions within polymer/surfactant mixtures at the molecular level and enable emerging engineering solutions.

Fabricating Network-Link Acetamiprid-Loading Micelles Based on Dopamine-Functionalized Alginate and Alkyl Polyglucoside To Enhance Folia Deposition and Retention

“…The high shear viscosity of binary additives is attributed to the network-link composite structure by the interaction and bridge effect of Alg-DA chains and APG micelles. 40,41 More precisely, the interaction improves the antishear performance of Alg-DA/APG, and the bridge effect strengthens the network-link structure of composite micelles.…”

“…Compared with Alg-DA, the binary additive Alg-DA/APG not only shows a similar shear-thinning property of the non-Newtonian fluid but also exhibits higher shear viscosity. The high shear viscosity of binary additives is attributed to the network-link composite structure by the interaction and bridge effect of Alg-DA chains and APG micelles. , More precisely, the interaction improves the antishear performance of Alg-DA/APG, and the bridge effect strengthens the network-link structure of composite micelles.…”

The Martini Model in Materials Science

“…Related to the drug‐delivery applications but also of relevance for other technological uses, several Martini‐based works studied how small molecules (such as drugs or surfactants) self‐assemble with polymers or diffuse into polymer matrices. [ 145–154 ] In one study, Sharma and Dormidontova investigated the formation of polymer‐wrapped and polymer‐threaded worm‐like micelles as a function of polymer hydrophobicity and rigidity. [ 151 ]…”

SAXS-guided unbiased coarse-grained Monte Carlo simulation for identification of self-assembly nanostructures and dimensions

“…These initial seeds or nanostructures generated for performing SAXS-guided coarse-grained Monte Carlo (CGMC) simulations are derived from the results of various characterization and simulation studies reported previously in the literature. [40][41][42][43][44][45][46][47][48][49] Specifically, sixty-five geometries are considered for seeding the nanostructures to the developed SAXS-guided sampling scheme. The basis for screening these sixty-five geometries originates from the known information that the characteristic length of a DBC is a few hundreds of nanometers.…”