(253o) Integrating Molecular Modelling in Systems Engineering
- Conference: AIChE Annual Meeting
- Year: 2016
- Proceeding: 2016 AIChE Annual Meeting
- Group: Computational Molecular Science and Engineering Forum
- Time: Monday, November 14, 2016 - 6:00pm-8:00pm
Examples are provided in the areas of modelling of non-ionic surfactant behaviour, (direct calculation of critical micelle concentrations of CiEj alkyl-ethoxylates, superspreading of siloxane-based surfactants, interfacial tensions of light switching surfactants, liquid-liquid separations of polystyrene-solvent mixtures) where coarse grained models are used in a group-contribution fashion to obtain phase behaviour and molecular structure and self-assembly properties.
The presentation furthers discusses the â??bottled SAFTâ? approach  where as the parameters for coarse grained moieties can be approximated through a corresponding states formulation of SAFT-Î³. The resources in Bottled SAFT allow not only the fetch of the parameters but also the immediate production of scripts to be used in common MD suites. It currently hosts parameters for over 5000 molecules.
The SAFT model exemplifies a systematic and universal way to obtain transferable and representative potentials which can be employed to make molecular modelling directly accessible to non-experts by removing the barriers to developing intermolecular potentials.
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