We investigate a Larson-type model of a ternary mixture of nonionic amphiphiles, water and oil confined between walls or forming a membrane by performing Monte Carlo simulations on a cubic lattice. We compute the concentration profiles of water foil and the distribution of the amphiphiles with varying temperatures and distance from a solid wall. For temperatures below the critical temperature f...

A cholate derivative with three epoxide groups was synthesized from cholic acid by allylation followed by epoxidation. Ring opening of the epoxides by various nucleophiles yielded facial amphiphiles with anionic, cationic, or nonionic functional groups. The critical micelle concentrations of these amphiphiles largely depend on the number of charged groups on the molecule. A facial amphiphile wi...

We study the lateral and transverse diffusion of amphiphiles in two-component bilayer membranes, using a coarse-grained model for amphiphilic molecules and combined Monte Carlo-Molecular Dynamics simulations. Membrane structural properties, such as the mean thickness, are also measured. The dependence of such properties on membrane composition, inter-molecular interactions, and amphiphile stiff...

The synthesis of a series of co-oligomer amphiphiles by RAFT and their self-assembly behavior in water is described. These novel amphiphiles, comprised of styrene, butyl acrylate, and alkyl hydrophobes together with ionic acrylic acid and nonionic hydroxyethylacrylate hydrophilic moieties and with a total degree of polymerization from 5 to 17, represent a new class of small-molecule surfactants...

Selective binding of multivalent ligands within a mixture of polyvalent amphiphiles provides, in principle, a simple mechanism for driving domain formation in self-assemblies. Divalent cations are shown here to crossbridge polyanionic amphiphiles, which thereby demix from neutral amphiphiles and form spots or rafts within vesicles as well as stripes within cylindrical micelles. Calcium- and cop...

In this paper we describe enzyme-responsive fluorogenic micellar nanoparticles with detectable spectrophotometric properties unique to the particles and their aggregated state. These micelles are assembled from peptide-polymer amphiphiles (PPAs) labeled with either fluorescein or rhodamine. This is achieved by labelling otherwise similar block copolymer amphiphiles with each of the dyes. When m...

Newkome-type, 1-->3 C-branched dendrons make an excellent headgroup for amphiphiles with ultralong, saturated, linear alkyl chains. Synthesis of a homologous series of five such amphiphiles from 14 to 22 carbons-RNHCONHC(CH2CH2CO2H)3, R = n-CnH2n+1, n = 14, 16, 18, 20, 22-proceeds readily. These amphiphiles are soluble in aqueous solutions of triethanolamine. Surface-tension measurements on thi...

Cyclic molecules provide better stability for their aggregates. Typically in nature, the unique cyclic cell membrane lipids allow thermophilic archaea to inhabit extreme conditions. By mimicking the biological design, the robustness of self-assembled synthetic nanostructures is expected to be improved. Here we report topology effects by cyclized polymeric amphiphiles against their linear counte...

We have studied the effect of shape of an amphiphilic molecule on micellization properties by carrying out stochastic molecular dynamics simulation on a bead-spring model of amphiphiles for several sizes of hydrophilic head group with a fixed hydrophobic tail length. Our studies show that the effect of geometry of an amphiphile on shape and cluster distribution of micelles is significant. We fi...

Understanding the transformation of graphene derivatives by natural amphiphiles is essential for elucidating the biological and environmental implications of this emerging class of engineered nanomaterials. Using rapid discrete-molecular-dynamics simulations, we examined the binding of graphene and graphene oxide with peptides, fatty acids, and cellulose, and complemented our simulations by exp...