SAFT-γ force field for the simulation of molecular fluids 9: Coarse-grained models for polyaromatic hydrocarbons describing thermodynamic, interfacial, structural, and transport properties

Using the SAFT-γ-Mie to Generate Coarse-Grained Force Fields Useable in Molecular Dynamics Simulations: Describing the Micellar Phases of Polyalkylglycols in Aqueous Solutions

“…Overall, the fitted properties (see Figure 3a,b) reached a very good agreement with the experimental results, with average absolute deviations (see Table 1) below 10% for vapor pressures and below 1% for the densities, which is well within the expected deviations obtained by other authors using similar approaches. 12,15 Furthermore, the derivative volumetric properties of the polyether compounds (see Supporting Information) are also very well described. Calculated isothermal compressibilities deviate less than 6% from the experimental data, while the isobaric expansion coefficients have average absolute deviations below 10% for all compounds.…”

“…However, in combination with molecular dynamics (MD) simulations, it is possible to study the supramolecular organization of complex systems that undergo phase transitions, such as liquid crystals 6,7 or micellar solutions, 8 and also study interfacial 9−11 or transport properties. 12 This transition of the SAFT model into molecular simulations has its caveats, though, as referenced by Muller and Jackson. 13 The inclusion of associative interactions is not trivial given the discontinuous nature of its treatment, and the shape-factor, which represents the weight of a segment in the calculation of the properties with the SAFT EoS, needs to be a whole number, thus restricting the parameter phase space.…”

“…Even though the SAFT EoS can be used to calculate thermodynamic equilibrium properties, it lacks, on its own, the ability to predict dynamic properties or structural ones, such as self-assembly phenomena. However, in combination with molecular dynamics (MD) simulations, it is possible to study the supramolecular organization of complex systems that undergo phase transitions, such as liquid crystals , or micellar solutions, and also study interfacial − or transport properties . This transition of the SAFT model into molecular simulations has its caveats, though, as referenced by Müller and Jackson .…”