G. N. Patey

TL;DR: In this paper, the effect of adding a strong, short-range, ion-specific adsorption potential to a fully molecular model of the electrical double layer is investigated within the framework of the reference hypernetted-chain (RHNC) theory.

TL;DR: While the CGenFF model is a definite improvement over other models that have been considered, the TBA molecules still exhibit a tendency to associate at low concentrations that is somewhat stronger than that indicated by experiments, providing an indication of the system size and simulation times that are necessary to obtain reliable results for certain properties.

TL;DR: The structure of model aqueous tetramethylurea (TMU) solutions is investigated employing large-scale molecular dynamics simulations, showing that TMU has a tendency towards aggregation for both models considered, but the tendency is significantly stronger for the [TMU(AMBER-AA)/W(TIP3P)] force field.

TL;DR: In this paper, aggregation and microheterogeneity in dilute aqueous solutions of 2-butoxyethanol (BE) were investigated employing molecular dynamic simulations over the temperature range 300 −338.13 K. At all temperatures considered, BE association begins at a very low concentration and proceeds very rapidly up to X BE ≥ 0.02, then continues more slowly with the BE aggregates increasing in size with increasing concentration.

TL;DR: In this paper, the phase behavior of a binary mixture of Lennard-Jones particles confined between planar, parallel, chemically patterned plates is investigated and it is found that bridge phase formation leads to strongly attractive plate-plate forces that are equal in magnitude to those observed for homogeneous surfaces.