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Cluster
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FILICO
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The main interest
of the Physics of Complex Liquids group is the use, extension, development
and application of molecular modelling techniques to understand the thermodynamic
behaviour, including phase equilibria and interfacial properties, of complex
systems, such as liquid crystals, associating fluids, chain-like molecules,
amphiphilic substances and polymers. The common theme of research is the
understanding of complex systems, at a molecular level, using molecular modelling
techniques. These methods include the use of statistical mechanical theories,
such as perturbation theory, density functional theory (DFT) or the SAFT
formalims, and molecular simulation methods, such as Monte Carlo and molecular
dynamic tehcniques.
The group has already demonstrated how the molecular modelling techniques
provide state-of-the-art thermodynamic approaches of complex multicomponent
mixtures of industrial interest. Exmaples of such methods are clearly shown
in the literature, including the development and application of the Soft-SAFT
equation of state, the study of the phase behaviour of the Gay-Berne liquid
crystal model, the extension of the SAFT formalism to deal with interfaces
or SAFT-DFT, the global view of the phase beahviour of carbon dioxide mixtures
and the extension of the SAFT formalism to deal with solid phases of chain-like
molecules.
We are seeking to make these approaches more accesible to the Chemical Engineering
communities both in industry and academia. An important goal is the development
of closer links with researchers in the area of chemical processes engineering
and traditional chemical engineering. It is felt that the EU may well fellow
the US model in the future with more use of statistical mechanics and molecular
modelling techniques in chemical ingeneering; a treatment of this is of special
emphasis given the links between physical sciences and chemical engineering
in the European Research Area. In fact, molecular modelling will play an
increasingly important industrial role in the future as outlined in the US chemical industries' Vision
2020 initiative (see also the New Chemical
Sciences and Engineering Technology, one of the four priority areas of
R&D in the Vision 2020) . The goal of the chemical industry in 2020 is
to have the ability to desing computationally, from the molecule up, economically
lucrative and environmentally benign chemical products, as well as the processes
to manufacture them. Molecular modelling methods will clearly have a major
role in reaching these goals.
For further details on the reserach lines and selected topics of the group
click Reserach lines and Selected
topics.
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