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Molecular Simulation of Fluids:The SAFT Coarse Graining Technique

Updated: Dec 2, 2020


Join Professor Erich A. Müller in this presentation of the SAFT force field for molecular simulation of fluids.


WATCH ON DEMAND


In this approach, a molecular-based equation of state is used to obtain coarse-grained intermolecular potentials that can then be employed in molecular simulation over a wide range of thermodynamic conditions. The macroscopic experimental data for the vapor−liquid equilibria (saturated liquid density and vapor pressure) of a given system are represented with the equation of state and used to estimate effective intermolecular parameters. This methodology allows for a reliable representation of the fluid-phase equilibria (for which the model was parametrized), as well as an accurate prediction of other properties such as the interfacial tension and transport properties of complex fluids, polymers, asphaltenes and mixtures. Through examples, it is shown how the description of the fluid-phase behavior and the prediction of the other thermophysical properties obtained by molecular simulation using our SAFT Mie force fields are found to be of comparable quality (and sometimes superior) to that obtained using the more sophisticated all-atom (AA) and united-atom (UA) models commonly employed in the field.


WATCH ON DEMAND

Tuesday December 1st: 10:00 am PDT / 12:00 am EDT USA 6:00 pm UK 7:00 pm Europe CET 11:30 pm India (IST) *Registrations will also include a link to the recording and slides after the live session ends.

Presenter: Professor Erich Müller

Erich A. Müller has over 30 years of accumulated experience in the molecular description


of complex fluids and interfaces with particular application to bridging gaps between detailed molecular studies and industrial applications.

He is a Professor in Thermodynamics at the department of Chemical Engineering at Imperial College London, a Fellow of the Royal Society of Chemistry and an Adjunct Professor at North Carolina State University. His research interests are in the molecular simulation of complex fluid thermodynamics (liquid crystals, asphaltenes, polymers), adsorption on nanoporous materials (gases on activated carbons and nanotubes, shale oils), interfacial phenomena (vapor-liquid equilibria and surface tensions).

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