Molecular and mesoscopic modelling of polymer (and/or surfactant)/bioactive molecule mixtures in aqueous solution and at solid/liquid interfaces

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Project objective

Research objectives and content: The major aim of the project is the computational study of the controlled release of active molecules such as herbicides, fungicides and biocides which are of extreme importance to the pharmaceutical industry. The active molecule is transported by a polymer, by a surfactant or a mixture of the two in an aqueous environment. The molecular mechanisms that govern the bioavailability of the active molecule in the water medium and at solid - liquid interfaces, as a function of time, will be examined. In addition, the phase equilibria between the different components of the system will be calculated.The computational tools for this study include mesoscopic methods that allow simulation of such systems at large time scales. An innovative approach will be used here based on the coupling of these relatively new methodologies with traditional atomistic methods in order to obtain more detailed information concerning the molecular mechanisms that determine the macroscopic properties of interest. Training content (objective, benefit and expected impact).The project will expose the fellow to new research problems and methodologies with scientific and industrial interest. At the same time, the fellow will benefit from an international work environment. Links with industry / industrial relevance (22) The project will be hosted at Rhone - Poulenc laboratories. The project is oriented towards the study of systems, which have great importance to the corporation itself and, in general, to the pharmaceutical industry.

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Participants

• RHODIA RECHERCHES S.A. · AUBERVILLIERSCoordinatorFrance

Links

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