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Fluid Properties from Molecular Simulation: Applications in Chemical Engineering and the Oil & Gas Industry

Presented by Dr. Marianna Yiannourakou

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Examples from the Chemical and the Oil & Gas industry, ranging from prediction of fluid properties (pure compounds and mixtures) to sorption of fluids in inorganic (zeolites, clay minerals, MOFs) and organic solids(kerogen, polymers), will be used to illustrate the use of atomistic modeling and simulation as a powerful tool for engineers and researchers, through the comprehensive and highly productive environment of MedeA.

In this webinar, you will see how the software architecture of MedeA will: 

  • COMPUTE (with a systematic monitoring of uncertainties) macroscopic properties such as vapor-liquid equilibria, heat capacity, viscosity, compressibility factor, speed of sound, Joule-Thomson coefficient, solubility, permeability and molecular simulations.

  • DEVELOP AND OPTIMIZE your industrial processes or guide experiments 

  • REDUCE the effort and time needed to design processes and materials. 

  • ACQUIRE information on the systems’ behavior at the atomic scale, providing you useful insight for understanding the underlying mechanisms of physicochemical phenomena. 

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