Simulations of morphology control of self‐assembled amphiphilic surfactants

Abstract

One of the grand challenges of amphiphilic self‐assembly is the design of ordered structures whose morphology or shape can be explicitly and dynamically controlled by adjusting the properties of the amphiphiles or their surroundings. Such a capacity would enable researchers to create synthetic systems with functionality that meets or exceeds biological cells, and provide a robust platform for a broad range of engineering applications such as artificial tissues, drug delivery, and separation membranes. Despite significant progress, important fundamental questions remain unanswered, due in part to the limited resolution and the restricted parameter spaces that are readily accessible in experiments. Computational studies thus provide an important complement to experiments, enabling in‐depth insight into underlying mechanisms and an exploration of the parameter spaces for behavior that has not yet been achieved in experiments. In this review, we briefly introduce fundamental concepts and pertinent experiments related to dynamic shape modulation in self‐assembled amphiphiles. Then, in the bulk of the review, we survey the most influential simulation studies that investigate and identify approaches to control the self‐assembled shape of amphiphiles, with an emphasis on kinetic and mechanical effects. Finally, we conclude with a perspective on future research directions in this exciting field.

Development of Self-Assembled Biomimetic Nanoscale Collagen-like Peptide-Based Scaffolds for Tissue Engineering: An In Silico and Laboratory Study

“…After 35 ns the peptides reached equilibrium and remained stable throughout the simulation at approximately 4.3 nm. Such initial deviations in RMSD values are expected given the initial nucleation process during self-assembly, which is followed by aggregation resulting in self-assembled structures [51]. These results are corroborated by the rGyr values (Figure 1b), which start at 3.2 nm and gradually decrease to 35 ns.…”

Structure and Organization of Amphiphilic Mikto-Grafted Molecular Brushes at Liquid/Liquid Planar Interfaces

“…A coarse-grained model was employed to represent mikto-grafted bottlebrushes since the time and length scales of interest are beyond the ones that could be explored by atomistic modeling. This model contains information on the molecular architecture of the bottlebrushes, and chemical details are encoded into soft generic intermolecular interaction parameters. − Macromolecules are represented by a bead–spring model (Figure ), and the DPD formalism was used to simulate bottlebrushes at oil–water (O/W) interfaces. DPD is a mesoscopic simulation technique introduced by Hoogerbrugge and Koelman and modified by Español and Warren and Groot and Warren .…”

Ready, Set, Grow: From Micelles to Giant Vesicles via Biocatalytic Activation

“…Catalytic and biocatalytic reactions in particular have great potential for modulating the shape and properties of supramolecular assemblies − and membranes. ,,− Exploiting catalytic and biocatalytic reactions to stimulate responsive assemblies and membranes have several advantages over externally imposed chemical stimuli, including (i) translating chemical signals that do not stimulate responsive assembliese.g. the substrate on which the catalyst actsinto chemical signals that doe.g.…”