Molecular dynamics simulation of surfactant effects on ion transport through a liquid–liquid interface between partially miscible liquids

Effect of surfactant SDS on DMSO transport across water/hexane interface by molecular dynamics simulation

“…1) which leads to a considerably improved solubility of DMSO in the water-rich phase, and on the other hand, the increase of SDS concentration in entire system gives rise to an increased concentration of SDS in the water-rich phase, and this results in a variation of the PMF value. The free energy difference of solute in both continuous phases depending on surfactant concentration coincides with the experiment observation (Pandit and Basu, 2004) and other similar simulation studies (Ahn et al, 2011;Wardle et al, 2005), and can be exploited to improve the extraction sufficiency as discussed in our recent work (Shi et al, 2015). As for the PMF value at the interface, an increase of SDS concentration causes competition between the attraction between DMSO and surfactant and the excluded volume effect, and thus the depth of the PMF well hardly changes.…”

Comparison of the capillary wave method and pressure tensor route for calculation of interfacial tension in molecular dynamics simulations

“…Accurate and precise calculation of surface tension is becoming increasingly important in molecular models, particularly as they are used to examine nanoscale capillary phenomena. Molecular dynamics (MD) simulations provide a unique tool for such studies, allowing for a molecular‐resolution view of the interface and its dynamics . Surface tension is also a useful quantity for evaluating the adequacy of molecule‐specific force fields and the mechanisms behind particle‐interface interactions .…”

“…Molecular dynamics (MD) simulations provide a unique tool for such studies, allowing for a molecular-resolution view of the interface and its dynamics. [12][13][14][15][16][17][18] Surface tension is also a useful quantity for evaluating the adequacy of moleculespecific force fields [19] and the mechanisms behind particleinterface interactions. [14,15,20,21] Theoretically, surface tension can be calculated at every time step of the simulation, but time-averaging is generally necessary to obtain reliable results.…”

Molecular Dynamics Simulations of Nanoparticle Self-Assembly at Ionic Liquid–Water and Ionic Liquid–Oil Interfaces

“…One of the remaining challenges is to understand multiphase interactions, self-assembly processes, and self-assembled structures of nanoparticles, especially when the size of the nanoparticles is comparable to the molecular dimensions of the surrounding liquids. Among various techniques, molecular dynamics (MD) simulation is a powerful tool for obtaining molecularly detailed information and the underlying physics of various systems, including liquid–liquid interfaces , and liquid–liquid interfaces containing surfactant molecules. − Recently, we have simulated the self-assembly and diffusion of nanoparticles at water–trichloroethylene (TCE) , and water–poly(dimethylsiloxane) (PDMS) interfaces. Hydrocarbon nanoparticles with a diameter of 1.2 nm equilibrated at water–TCE and water–PDMS interfaces and the surface charge of the nanoparticles played an important role in the self-assembled structure and location of the nanoparticles. ,, In this report, we discuss nanoparticle self-assembly at ionic liquid (IL)–water and IL–oil (hexane) interfaces using MD simulations.…”