Molecular Dynamic Computer Simulations of Phase Behavior of Non-Ionic Surfactants

Abstract

Aggregation without aggravation: A rapid and accurate estimation of the phase structure of amphiphilic molecules is made possible with a new computer simulation technique that excellently reproduces the aggregation behavior of such compounds. For dodecyldimethylamine oxide it is demonstrated how the micellar, hexagonal (see picture for isodensity profile), and lamella surfactant mesostructures can be calculated.

Assembling structures and dynamics properties of perfluorooctane sulfonate (PFOS) at water–titanium oxide interfaces

“…Molecular dynamics (MD) simulation is able to reproduce the morphological details and structural transitions of complex multiphase systems on the pico-nanosecond (ps-ns) time scales and has been successfully in describing the interfacial processes of organic and biological molecules in the past few years [15,[19][20][21]. Identification of the structure and assembly properties on specific crystal planes from the molecular scale is of fundamental importance to understand the relationship between the crystallographic orientation of powder particles and the adsorption performance toward perfluorinated surfactants.…”

Molecular dynamics simulations of structural transformation of perfluorooctane sulfonate (PFOS) at water/rutile interfaces

“…COMPASS has proven to be suitable for simulating titanium oxides (Kornherr et al, 2004(Kornherr et al, , 2006Zhang et al, 2011a), surfactants (Ryjkina et al, 2002), and perfluorinated compounds (Prathab et al, 2006;Li et al, 2013). The agreement between our calculated PFOS structure and the DFT-calculated results (see Supplementary Data) indicated that the COMPASS force field is reliable for the description of PFOS.…”

Comparison of mesoscopic phospholipid–water models

“…If we compare the different repulsion parameters that are used in the literature, 5,[12][13][14][15][16][17][18] we see large differences and in most cases the intramolecular interactions are simple springs between DPD particles. In this work we study which factors are important in a mesoscopic model to reproduce the correct chain-length dependence of the area per lipid of a phospholipid bilayer.…”