Efficient Algorithm for the Topological Characterization of Worm-like and Branched Micelle Structures from Simulations

Abstract

Many surfactant-based formulations are utilised in industry as they produce desirable visco-elastic properties at low-concentrations. These properties are due to the presence of worm-like micelles (WLM) and, as a result, understanding the processes that

The Role of Chemical Heterogeneity in Surfactant Adsorption at Solid–Liquid Interfaces

“…In our model, a standard choice for reduced units is adopted in which the beads have unit mass, the system is governed by temperature k B T = 1 (equivalent to 298 K), and the baseline cut-off distance for the short-range soft pairwise repulsion between solvent beads is set as r c = 1. Specific details on the DPD approach and the implementation of surface interactions can be found in literature. ,,, …”

“…In recent years, there has been an increasing trend moving toward applying coarse-grained molecular simulation methodologies such as dissipative particle dynamics (DPD) to simulate surfactant adsorption. , The advantages of employing this technique are that it allows one to simulate significantly larger spatial domains and longer time-scales compared to atomistic molecular dynamics. − In particular, one can observe the restructuring of surfactants within micelles, sample high surfactant concentrations, and cooperative adsorbed micelle interactions albeit with some losses of chemical detail. ,, …”

The Role of Chemical Heterogeneity in Surfactant Adsorption at Solid-Liquid Interfaces

“…Specific details on the DPD approach and the implementation of surface interactions can be found in the literature. 48,50,66,69 We performed a series of simulations interrogating the adsorption behaviour of an aqueous solution of surfactants in contact with a chemically heterogeneous surface. Following wellestablished protocol, 47 the density of water beads was set to three beads per unit volume.…”

“…[46][47][48] In particular, one can observe the restructuring of surfactants within micelles, sample high surfactant concentrations, and cooperative adsorbed micelle interactions, albeit with some loss of chemical detail. 1,49,50 The majority of these computational studies consider surfaces to be flat, homogeneous structures. In reality, however, both natural and industrial surfaces are almost always rough and chemically heterogeneous.…”

Salt- and pH-Dependent Viscosity of SDS/LAPB Solutions: Experiments and a Semiempirical Thermodynamic Model

“…However, linking the structural and dynamical parameters of the micelle to its chemical composition in an easily accessible framework to enable product development is difficult. Explicit all-atom , and coarse-grained molecular dynamics , and dissipative particle dynamics (DPD) simulations − have shown promise, but the ability to use them for rapidly scanning a large formulation space remains challenging for two reasons: the parameterization of surfactant headgroups and the well-known limitations of the length scales and time scales accessible to molecular and coarse-grained simulations.…”