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Process Intensification in the Synthesis of Organic Esters : Kinetics

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Process Intensification in the Synthesis of Organic Esters : Kinetics PROCESS INTENSIFICATION IN THE SYNTHESIS OF ORGANIC ESTERS: KINETICS, SIMULATIONS AND PILOT PLANT EXPERIMENTS By Venkata Krishna Sai Pappu A DISSERTATION Submitted to Michigan State University in partial fulfillment of the requirements for the degree of DOCTOR OF PHILOSOPHY Chemical Engineering 2012 ABSTRACT PROCESS INTENSIFICATION IN THE SYNTHESIS OF ORGANIC ESTERS: KINETICS, SIMULATIONS AND PILOT PLANT EXPERIMENTS By Venkata Krishna Sai Pappu Organic esters are commercially important bulk chemicals used in a gamut of industrial applications. Traditional routes for the synthesis of esters are energy intensive, involving repeated steps of reaction typically followed by distillation, signifying the need for process intensification (PI). This study focuses on the evaluation of PI concepts such as reactive distillation (RD) and distillation with external side reactors in the production of organic acid ester via esterification or transesterification reactions catalyzed by solid acid catalysts. Integration of reaction and separation in one column using RD is a classic example of PI in chemical process development. Indirect hydration of cyclohexene to produce cyclohexanol via esterification with acetic acid was chosen to demonstrate the benefits of applying PI principles in RD. In this work, chemical equilibrium and reaction kinetics were measured using batch reactors for Amberlyst 70 catalyzed esterification of acetic acid with cyclohexene to give cyclohexyl acetate. A kinetic model that can be used in modeling reactive distillation processes was developed. The kinetic equations are written in terms of activities, with activity coefficients calculated using the NRTL model. Heat of reaction obtained from experiments is compared to predicted heat which is calculated using standard thermodynamic data. The effect of cyclohexene dimerization and initial water concentration on the activity of heterogeneous catalyst is also discussed. Continuous pilot scale reactive distillation runs were conducted to demonstrate the technical feasibility of cyclohexyl acetate formation and to exemplify the opportunities for heat integration in RD operation. Based on these preliminary runs, process configurations and conditions suitable for high conversions of cyclohexene are suggested. The experimental data obtained at steady state are compared with results obtained from simulations performed using the RADFRAC column module in Aspen Plus. The concept of distillation with an external side reactor was evaluated in a process involving the transesterification of methyl stearate and 1-butanol, yielding butyl stearate. An activity-based kinetic model for this reaction using Amberlyst™ 15 as catalyst was developed. The kinetic model includes etherification reactions occurring at reaction temperatures greater than 90°C, producing butyl methyl ether and dibutyl ether. Kinetic parameters from this database were used in modeling the distillation column with external side reactors. Process simulation using Aspen Plus describes column performance as a function of operating conditions, number of side reactors utilized, requirement for a pre-reactor, location of side draws and re-entry points in the column. The column configuration that maximizes conversion of the methyl ester to its butyl counterpart is presented. In addition to evaluation of the PI concepts, using butyric acid as a model compound, the effect of factors such as alcohol carbon chain length and type of solid acid catalyst on esterification reaction rate was investigated. In summary, advanced process concepts for continuous production of organic esters have been examined. Chemical kinetic data from laboratory scale experiments has been used in developing computational models of these concepts using Aspen Plus. The combination of process simulations and pilot-plant experiments have identified process configurations and conditions that lead to more efficient organic esters production with potential commercial interest. ACKNOWLEDGEMENTS I would like to thank Dr. Dennis J. Miller for being a great teacher and a patient mentor throughout my Ph. D. Special thanks to Dr. Carl T. Lira for his advice and support. I also wish to thank Dr. James E. Jackson, Dr. Ramani Narayan and Dr. Wei Liao for serving on my committee. I would like to thank Dr. John Prindle of Tulane University for his help with process simulations. I wish to extend my gratitude for financial support by the U.S. Department of Energy’s (DOE’s) Office of Energy Efficiency and Renewable Energy (EERE) through the Industrial Technology Programs (DOE Contract No. DE-AC02-06CH11357) and also the U.S. Department of Energy Freedom Car Program (Award #DE-FC2607NT42378) administered through the National Energy Technology Laboratory in Morgantown, West Virginia. Special thanks to Dr. Lars Peereboom for his help and support. Thanks to Dr. Aspi Kolah for working with me on the reactive distillation unit. Thanks to Dr. Alvaro Orjuela, Dr. Abu Hassan, Dr. Xi Hong, Aaron Oberg, Tyler Jordison, Arathi Santanakrishnan and Annie Lown for being friendly and helpful lab mates. Also, I thank undergraduate students Omar Mcgiveron, Victor Kanyi , Abraham Yanez, Evan Muller and Alex Smith for their assistance. I want to extend my appreciation to William Andres Chasoy Rojas and Fernando Lenis for working with me on pilot plant runs. iv TABLE OF CONTENTS LIST OF TABLES ....................................................................................................................... viii LIST OF FIGURES ........................................................................................................................ x KEY TO SYMBOLS AND ABBREVIATIONS ........................................................................ xxi Chapter 1: Introduction ................................................................................................................... 1 1.1.ADVANCED PI TECHNIQUES ................................................................................................... 2 1.1.1. Reactive Distillation ...................................................................................................... 2 1.1.2. Distillation with external side reactor (DSR) ................................................................ 6 1.2.RESEARCH APPROACH AND OUTLINE ..................................................................................... 7 1.2.1. Cyclohexyl acetate – an intermediate in cyclohexanol production .............................. 8 1.2.2. Butyl stearate – a model compound for potential biodiesel constituents .................... 11 1.2.3. Butyric acid esterification: The effect of alcohol carbon chain length and type of catalyst on the rate of esterification reaction ........................................................................ 12 1.3. REFERENCES .................................................................................................................. 14 Chapter 2: Cyclohexyl acetate production from cyclohexene and acetic acid: Reaction kinetics and chemical equilibrium .............................................................................................................. 19 2.1. SUMMARY ........................................................................................................................... 19 2.2. INTRODUCTION ................................................................................................................... 19 2.3. MATERIALS AND METHODS ................................................................................................ 22 2.4. RESULTS AND DISCUSSION .................................................................................................. 24 2.4.1. Reaction studies .......................................................................................................... 24 2.4.2. Pseudo-Homogeneous (PH) kinetic model ................................................................. 28 2.4.3. Kinetic model comparison with experiments ............................................................. 31 2.4.4. Effect of cyclohexene dimerization on activity of Amberlyst 70 ............................... 35 2.4.5. Effect of water on the activity of Amberlyst 70 ......................................................... 37 2.5. CONCLUSION ....................................................................................................................... 39 2.6. APPENDIX A ........................................................................................................................ 42 2.7. REFERENCES ....................................................................................................................... 69 Chapter 3: Cyclohexyl acetate production using reactive distillation: Pilot plant experiments and simulations .................................................................................................................................... 72 3.1. SUMMARY ........................................................................................................................... 72 3.2. INTRODUCTION ................................................................................................................... 72 3.3. MATERIALS AND METHODS ................................................................................................ 74 v 3.3.1 Reactive distillation column configuration and operating procedure .......................... 75 3.4. RESULTS AND DISCUSSION .................................................................................................
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