Molecular Dynamics Simulation of Aggregates in the Dodecane/span80 System and Their Behaviour in an Electric Field

Abstract

Molecular dynamics simulation of self-assembly of surfactant span80 molecules to form reverse micelles in nonpolar liquid dodecane is carried out. Simulations are performed using a united atom model for dodecane and a hybrid model for span80 molecules. Various physical characteristics of reverse micelle are measured, and the same are compared with available experimental results. Presence of charge carriers in the form of solvated ions in the core of reverse micelles is confirmed by the simulation. Movement of reverse micelles under the effect of uniform external electric field is also discussed.

Aggregation response of triglyceride hydrolysis products in cyclohexane and triolein

“…An overwhelming majority of computational studies of reverse micellar systems have focused on the anionic Aerosol OT surfactant (sodium bis-(2-ethylhexyl)sulfosuccinate) [37][38][39][40][41][42][43][44][45][46][47] . In re-cent years, however, there has been a surge of studies in which other surfactants and reverse micellar systems have been considered 21,[48][49][50][51][52][53][54][55][56][57][58][59][60] . Due to time-scale challenges, many of these studies have focused on preassembled aggregates, their structure, and the structure of confined water, while the self-assembly process and the resulting aggregate size distribution have been characterized only in a very few publications, see Refs.…”

On-Demand Droplet Merging with an AC Electric Field for Multiple-Volume Droplet Generation

“…Under the electric field, these molecules realign and redistribute themselves resulting in merging. This phenomenon has been previously reported , and is therefore outside the scope of this paper.…”

“…The activation of the electric field would cause these surfactant molecules to redistribute and realign under electric field. 27,28 The influence of the electric field on the droplets is highly complex, thus electrocoalescence studies were usually carried out under multiple constrains. Most studies are based on an electric field parallel to the flow direction of droplets, 15,[29][30][31] whereas others require the assumption that the droplets are spherical outside the electric field.…”

“…Surfactants are also commonly used during experiments to prevent unexpected merging of droplets. The activation of the electric field would cause these surfactant molecules to redistribute and realign under an electric field. , …”

Structural Properties of Span 80/Tween 80 Reverse Micelles by Molecular Dynamics Simulations

“…Computer simulations are very useful to study the shape, the inner structure, and fine structural details of RMs. − Nonionic surfactants have an advantage of being in most cases less toxic, more biocompatible and biodegradable that is particularly important in food, cosmetic, and pharmaceutical industries. Computer simulations have been successfully used to study the RMs of Span 80, C 12 E 4 , glycerol monooleate, and different phospholipids (1,2-dioleoyl- sn -glycero-3-phosphocholine, 1,2-dipalmitoyl- sn -glycero-3-phosphocholine, and 1,2-distearoyl- sn -glycero-3-phosphocholine). − …”