Related papers: A Microscopic Model of Gemini Surfactants: Self-as…
We propose a "microscopic" model of gemini surfactants in aqueous solution. Carrying out extensive Monte Carlo simulations, we study the variation of the critical micellar concentration (CMC) of these model gemini surfactants with the…
Self-assembly structures of gemini surfactants are characterized, among others, for their low CMC. This characteristic could be due to great hydrophobic parts in their molecular structures. That availability could imply great stability of…
We investigate the effects of gemini surfactants, telechelic chain and lipids on the nature of micelles formed by conventional single-tail surfactants in water by carrying out Monte Carlo simulations. In a mixture of gemini and single-tail…
We present a coarse-grained model for ionic surfactants in explicit aqueous solutions, and study by computer simulation both the impact of water content on the morphology of the system, and the consequent effect of the formed interfaces on…
We investigate the morphology and energetics of a self-associating model cationic surfactant in water using coarse-grained molecular dynamics simulations. We develop an algorithm to track micelles contours and quantify various…
Chemical surfactants are omnipresent in consumers' products but they suffer from environmental concerns. For this reason, complete replacement of petrochemical surfactants by biosurfactants constitute a holy grail but this is far from…
Using a 2D lattice model, we conduct Monte Carlo simulations of micellar aggregation of linear-chain amphiphiles having two solvophilic head groups. In the context of this simple model, we quantify how the amphiphile architecture influences…
Gemini (dimeric) surfactants are composed of two monomeric surfactant molecules linked by a spacer chain. Their self-assembly behavior differs qualitatively from that of monomeric surfactants. We review the various theoretical attempts to…
Surfactant distribution heterogeneities at a fluid/fluid interface trigger the Marangoni effect, i.e. a bulk flow due to a surface tension gradient. The influence of surfactant solubility in the bulk on these flows remains incompletely…
The fluid phase diagram of trimer particles composed of one central attractive bead and two repulsive beads was determined as a function of simple geometric parameters using flat-histogram Monte Carlo methods. A variety of self-assembled…
As the beneficial effects of curcumin have often been reported to be limited to its small concentrations, we have undertaken a study to find the aggregation properties of curcumin in water by varying the number of monomers. Our molecular…
We study the self-assembly on a spherical surface of a model for a binary mixture of amphiphilic dimers in the presence of guest particles via Monte Carlo (MC) computer simulation. All particles have a hard core, but one monomer of the…
The interaction between a flexible polymer in good solvent and smaller associating solute molecules such as amphiphiles (surfactants) is considered theoretically. Attractive correlations, induced in the polymer because of the interaction,…
Geometric confinement plays an important role in the dynamics of natural and synthetic microswimmers from bacterial cells to self-propelled particles in high-throughput microfluidic devices. However, little is known about the effects of…
Nano- and microplastics are a growing threat for the environment, especially in aqueous habitats. For assessing the influence on the ecosystem and possible solution strategies, it is necessary to investigate the fate of microplastics (MP)…
Sophorolipids are well-known scaled-up microbial glycolipid biosurfactants with a strong potential for commercialization due to their biological origin and mildness in contact with the skin and the environment compared to classical…
A symmetrical binary, A+B Lennard-Jones mixture is studied by a combination of semi-grandcanonical Monte Carlo (SGMC) and Molecular Dynamics (MD) methods near a liquid-liquid critical temperature $T_c$. Choosing equal chemical potentials…
The self assembly of linear surfactants into reverse micelles (RMs) in nonpolar solvents and their efficiency in reducing the interfacial tension is studied using dissipative particle dynamics simulations. Given the importance of RMs as…
Although common in nature, the self-assembly of small molecules at sold-liquid interfaces is difficult to control in artificial systems. The high mobility of dissolved small molecules limits their residence at the interface, typically…
The spontaneous formation of micelles in aqueous solutions is governed by the amphipathic nature of surfactants and is practically interesting due to the regular use of micelles as membrane mimics, for the characterization of protein…