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Lignin Thermolysis Chemistry: An Ab-initio Study

Lignin Thermolysis Chemistry: An Ab-initio Study. Ph.D. Student: Alper Ince Supervisor(s): Prof . Ir. Dr. Marie-François Reyniers Prof. Ir. Dr. Guy B. Marin Coach: Dr. Hans-Heinrich Carstensen. Thermochemical Data and Rate Coefficients for Lignin Model Compounds – Alper Ince .

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Lignin Thermolysis Chemistry: An Ab-initio Study

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  1. Lignin Thermolysis Chemistry: An Ab-initio Study Ph.D. Student:Alper Ince Supervisor(s): Prof. Ir. Dr. Marie-François Reyniers Prof. Ir. Dr. Guy B. Marin Coach: Dr. Hans-Heinrich Carstensen

  2. Thermochemical Data and Rate Coefficients for Lignin Model Compounds – Alper Ince Motivation Utilization of ligno-cellulosic biomass to produce fuels and chemicals. Strategy 1.Investigate model compounds in detail 2.Transfer this information to lignin pyrolysis 3. Realistic simulations of larger lignin substructures will be possible. Aim Developan improvedkineticunderstanding of the pyrolysisof ligninand its primary pyrolysis products. • Preliminary Results • Bond Dissociation Energies • H Abstraction Reactions Methodology • Study selected model compounds in detail using QM methods. • Apply the gained knowledge (e.g. via GA based estimation rate rules) to larger lignin structures. Vanillin 1

  3. Bond Dissociation Energies:O-H Bond In Hydroxyl Group O-Methoxy Phenol P-Hydroxy Styrene Phenol P-Hydroxy Benzaldehyde Vanillin 2

  4. Bond Dissociation Energies of Vanillin 368.2 Literature Values 385.0 380.7 Our CBS-QB3 Values 439.3 491.1 468.6 426.8 485.2 457.4 491.1 419.1 393.3 496.9 254.5 254.5 468.6 Weakest Bond Where the reactions Are most like to start * 272.0 369.8 364.0 Shin, E. J.; Nimlos, M. R.; Evans, R. J. (2001). "A Study of the Mechanisms of Vanillin Pyrolysis by Mass Spectrometry and Multivariate Analysis." Fuel (80:12); pp. 1689-1696. 3

  5. H Abstraction from Different Sites of Vanillin Green: From -C=O Red: From OCH3 Black: From OH Blue: Aryl-H(Others) At low T: variation occurs due to barrier heights. At high T: similar due to the pre-exponential factors. Data suggests that abstractions from the weakest bonds dominate at low temperatures. 4

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