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mjb@kt.dtu.dk

Experimental Determination and Modeling of the Phase Behavior for the Selective Oxidation of Benzyl Alcohol in Supercritical CO 2. Matthias J. Beier , Ioannis Tsivintzelis, Jan-Dierk Grunwaldt, Alfons Baiker, Anker D. Jensen and Georgios M. Kontogeorgis. mjb@kt.dtu.dk.

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mjb@kt.dtu.dk

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  1. Experimental Determination and Modeling of the Phase Behavior for the Selective Oxidation of Benzyl Alcohol in Supercritical CO2 Matthias J. Beier, Ioannis Tsivintzelis, Jan-Dierk Grunwaldt, Alfons Baiker, Anker D. Jensen and Georgios M. Kontogeorgis mjb@kt.dtu.dk

  2. Selective Aerobic Alcohol Oxidation • Room for Research: • Catalyst •  Solvent

  3. Selective Oxidation in the Supercritical Phase: CO2 as a Reaction Medium • Enhancedmass and heat transfer • Tuning of solvent propertiespossible • scCO2 is ”green” and safe • Major challenges  Expensive Supercritical Medium: Gas- and Liquid-likeProperties Tc = 31.0˚C pc = 73.75 bar

  4. Solvents for Alcohol Oxidation ConventionalOrganic Solvents 1 phaseboundary HIGHER OXYGEN CONCENTRATION!  FASTER REACTION 2 phaseboundaries ”Supercritical” CO2

  5. ReactionConditions Single phase Temperature TRIAL AND ERROR  Time consuming Pressure CO2 Twophases O2

  6. A Model for the PhaseBehavior CPA (cubic plus association) Equation of State: pure compounds and binary systems Predictions for ternary systems

  7. Model Evaluation CO2 H2O Product mixture Substrate mixture CO2 O2

  8. Model Evaluation Prediction of the PhaseBehavior Catalyticactivityrelated to phasebehavior Prediction of the optimal conditions for benzylalcohol oxidation

  9. Using the Model: Future Studies Extension to othersubstrates

  10. Summary • catalytic oxidation of alcohols: faster in scCO2 • phasebehaviorplayscriticalrole • cpa model for phasebehavior • good agreement between model and experiment • application of model in continuousalcohol oxidation

  11. Thanks to… My collaborators and supervisors HaldorTopsøeA/S FTP MP2T Group of Prof. Baiker (ETH Zurich) …and you for yourattention! • mjb@kt.dtu.dk

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