Chemical Reaction Engineering Syllabus

Course No. CHE06 316

Course Description -

Prerequisites:

Undergraduate level CHE 06309 - Process Fluid Transport Minimum Grade of D- and Undergraduate level CHE 06310 - Chemical Engineering Thermodynamics I and Undergraduate level CHE 06311 - Heat Transfer Processes Minimum Grade of D- and Undergraduate level CHE 06312 - Separation Processes I Minimum Grade of D- and Undergraduate level CHEM 07200 - Organic Chemistry I (Lecture And Lab) Minimum Grade of D-

This course describes various topics related to homogeneous and heterogeneous reaction kinetics, idealized reactor models for batch and flow systems, corrections for non-ideal residence times, and heat and mass transfer effects. An introduction will be made to homogeneous and heterogeneous catalytic processes and industrial catalytic reactors. Demonstrations and laboratory exercises will be integrated into the course.

Instructors -

Name Robert P. Hesketh Concetta LaMarca Email Hesketh@Rowan.edu Concetta.LaMarca@Chemours.com

Class Meetings

M 0800 0915 W 0800 0915 F 1100 1215 F 1230 1345

Design Project Meetings will typically occur on Friday

Contact Methods Join Class GroupMe

Objectives -

The following is a partial list of objectives that you are expected to master by the end of this course.

Given the reaction rate, reactor conditions, (T, P, inlet and outlet concentrations) and the reactor type, the student will construct a mass balance and determine the size of the reactor.
Choose the appropriate sequence of reactors for a given reaction rate expression and collection of reactors.
Define the following: conversion, reaction rate expression, Arrhenius reaction rate constant, elementary reaction, catalyst, equilibrium conversion, catalysis deactivation.
Construct a stoichiometric table for a given reaction.
Size a reactor for a fluid that undergoes a change in volume or density.
Design an isothermal reactor for a given reaction.
Design an isothermal packed bed reactor.
Design an adiabatic packed bed reactor (i.e., design a reactor using energy, mass and momentum balances.)
Develop a reaction rate expression given reaction rate data.
Determine the rate limiting step in a heterogeneous reaction mechanism.
Determine whether the reaction rate is limited by mass transfer or reaction kinetics.
Design a reactor in which heat is removed or added from the fluid in the reactor.
Design a reactor for a multicomponent reaction mechanism and minimize the production of byproducts.
Size an isothermal reactor for reactions with Langmuir-Hinschelwood kinetics.
Discuss the different types of catalyst deactivation and describe schemes that can help offset the deactivation.
Apply the shrinking core model to analyze catalyst regeneration.
Define the Thiele modules and the effectiveness factor.
Describe the regions of reaction limitations and internal diffusion limitations and the conditions that affect them. vSimulate a reactor using a chemical process simulation package such as ASPEN.
Compare 2 chemical pathways using green engineering concepts and make recommendations on which pathway minimizes risk to humans and the environment.
Use spreadsheets (EXCEL), an equation-solving program (python) and a chemical simulation program (ASPEN) to solve reactor problems.
Work effectively in problem-solving teams, and carry out meaningful performance assessments of individual team members.

Texts and Materials -

Elements of Chemical Reaction Engineering 6th Ed., H. Scott Fogler, Prentice Hall (2020) (Either online text or hardcopy) New Edition, Print ISBN: 9780135486221, 013548622X, eText ISBN: 9780135486269, 0135486262, Edition: 6th, Copyright year: 2021
Problem Solving in Chemical and Biochemical Engineering with POLYMATH, Excel, and MATLAB (2nd Edition), Publisher: Prentice Hall PTR; (September 22, 2007) ISBN-10: 0131482041 or ISBN-13: 978-0131482043, by Michael B. Cutlip and Mordechai Shacham.
Laptop that can run windows ChE programs: python, Aspen, and Comsol

Tentative Schedule -

January (1/17) Martin Luther King Day No Class on Monday

1/18 An Introduction to Reactor Design: What do you need to know? Overview of Reactors and Reactor Design: Chapter 1, 1.5 Industrial Reactors Review of Stoichiometry: Chapter 2 and 4 2.1-2.2 Definition of Conversion, 4.1-4.2 Stoichiometric Table for batch and flow systems PCP II Review Dehydrogenation of Ethylbenzene: Stoic Tables and Energy Balances Fogler’s Text and website Chapter 1: Mole Balances: 1.1 - 1.3 Accumulation = in - out + generation. – Batch, Semi-Batch 1.4.1 Accumulation = in - out + generation. – CSTR 1.4.2 & 1.4.2 Accumulation = in - out + generation. – PFR and PBR

Introduction to Semester Design Projects
Memo 1: Overall Balances Assigned

1/24 Chapter 6: Why use c when you can use CA and FA? Batch Reactors 2.1-2.2 V = f(cA, rA) 2.6 definitions of space time, space velocity, and residence time Chapter 2 Conversion and Reactor Sizing: Flow Reactors 2.3- 2.5 Graphical representation of V, reactors in series and parallel; Cutlip and Shacham Problem 3.13 k=f(T) Reactor Staging Example

Design Consultations Section 1 and Section 2
Computer Laboratory Due: ASPEN 1 – Stoichiometric Reactors
Due: Reactor Design Memo 1: Overall Balances

1/31

Chapter 3 Rate Laws and Stoichiometry 3.1 & 3.2 Rate Laws and order of reactions 3.2.1 & 3.2.2 Elementary reactions, Non-elementary reactions (LHHW example) 3.2.3 Rate expressions for reversible reactions & equilibrium 3.3 Arrhenius reaction rate "constant” 4.2.3 Gas expansion in tubular reactors (PFR’s) Cutlip and Shacham Problems 11.1 & 11.2 Chapters 4.2 & 5 Isothermal Reactor Design "Plug in rA = f(cA, CA, CB, ...) into mole balance" 5.4 Isothermal Reactor Design – Tubular Reactors "Plug in rA = f(cA, CA, CB, ...) into mole balance" 5.5 Pressure Drop in Reactors: Packed beds: constant gas density & variable gas density See example 5-5 for effect of particle size on pressure drop and conversion Cutlip and Shacham Problems 11.3

Design Consultations Section 1 and Section 2
Computer Laboratory due – ASPEN 2 – Power Law Rate Expressions

February 2/7 Example Problem of Packed Bed Reactor: o-Creosol to 2-methylcyclohexanone 5.2 Batch Reactors 5.3 Isothermal Reactor Design - CSTR "Plug in rA = f(cA, CA, CB, ...) into mole balance" 5.3.2 CSTR in Series (Tanks in Series Model) Cutlip and Shacham Problem CSTR in Series 11.6 5.6 (Read) Synthesizing a Chemical Plant 6.3 Molar Flow Rate Algorithm to Microreactors Cutlip and Shacham Problem 11.4 Catalytic Membrane Reactor (8.4 1st ed.) Due: Reactor Design Memo 2: Reactor volume using simple reaction rate expression

2/14 6.4 Membrane Reactors 6.5 Unsteady-state CSTRs 6.6 Semibatch reactors Cutlip and Shacham Problem 8.5 Semibatch

Design Consultations Section 1 and Section 2
Computer Laboratory due – ASPEN 3 –Pressure Drop in Fixed Bed Reactors

2/21 Review for Exam1 Chapter 11 Nonisothermal Reactor Design – Adiabatic Operation of a PFR Chapter 12 Steady-State Nonisothermal Reactor Design – Flow Reactors with Hest Exchange Green Engineering: Minimizing Energy Consumption Related to Reactors 11.2 Review of energy balances: Nonisothermal continuous-flow reactors at steady-state 12.1.1 Energy Balance Derivation for PFR 11.4 Adding the energy balance to the PFR equations - adiabatic Cutlip and Shacham Problems 11.22 Batch, 11.23 CSTR, 11.24 PFR, 11.25 PFR&CSTR

Section 2 Friday 25 February Section 1 Monday 28 February Exam 1 Chapters 1-5 Hand Calculations and Aspen and python (This covers ASPEN up to memo 2, Aspen lab 2, and python for Chapters 1-5)

2/28 Section 1 Monday 28 February Exam 1 Chapters 1-5 Hand Calculations and Aspen and python (This covers ASPEN up to memo 2, Aspen lab 2, and python for Chapters 1-5)

Chapter 4.3 Reversible Reactions and Equilibrium Conversion Appendix C: Review of the prediction of the equilibrium constant See also Example 4-5: Calculating the Equilibrium Conversion 11.5 Equilibrium Conversion (Keq with energy balances) 11.6 Reactor Staging11.7 Optimum Feed Temperature 12.6 Energy Balances for Multiple Reactions Adiabatic Reactor Problem p11-9

Design Consultations Section 1 and Section 2
Due: Reactor Design Memo 3: Pressure Drop

March 3/7 Chapter 12: 12.1 Steady-State Tubular Reactor with Heat Exchange 12.2 Balance on the Heat-Transfer Fluid 12.3 Adding the energy balance to the PFR equations – adiabatic 12.4 CSTR with Heat Effects 12.5 Multiple steady-states Cutlip & Shacham 6.3 multiple steady states with ODE’s Start of Problem 12-16 (finish for homework)

Computer Laboratory due ASPEN 4: Multiple Reactions

3/14 Spring Break 14 March - 18 March

3/21 Review Stability of Multiple Steady States in CSTR Chapter 12.7 Energy Balances: Radial and Axial Variations in a Tubular Reactor Chapter 8 Multiple Reactions 8.3 Selectivity in Parallel 8.4 Selectivity in Series Reactions 8.5 Complex Reaction Networks Cutlip and Shacham Problem 11.21 (8.21 1st ed.) Aspects of Green Engineering Related to Selectivity Chapter 7 Collection and Analysis of Rate Data Batch reactors 7.2 Method of Excess 7.4 Differential method (Read) Laboratory reactors in notes Cutlip and Shacham Problems 3.10 – 3.13 & 11.7 – 11.15 7.3 Integral method 7.5 Least Squares Analysis 7.1 Initial rates method 7.6 Differential reactors

Due: Reactor Design Memo 4: Multiple Reactions
Computer Laboratory due ASPEN 5: Equilibrium Reactions

3/28 Chapter 10 Catalysis and Catalytic Reactors 10.1 Catalysts 10.2 Mechanisms of catalytic reactions: Langmuir-Hinshelwood Rate Expressions, Use of Charts –Langmuir-Hinshelwood Rate Expressions originally from Yang, K.H. and Hougen, O.H. Chem. Eng. Prog. 46 146 (1950). 10.2.2 Surface reactions Generalized expression for rA for heterogeneous catalysis

10.2.4 rate limiting step 10.4 Heterogeneous Data Analysis for Reactor Design Green Engineering – Choice of Catalysts to minimize generation of unwanted chemicals

Design Consultations Section 1 and Section 2

10.7 Catalyst Deactivation

Computer Laboratory due – Comsol 1 Radial and Axial Variations of Temperature in a Tubular Reactor

April 4/4 Review for Exam 2 with focus on Energy Balances Class Problem

EXAM 2: Chapters 6, 7, 8, 11 &12 Hand Calculations, Aspen and python Section 2: Friday 4 April 2022

Due: Reactor Design Memo 5: Energy Balance for Multiple Reactions

4/11 Chapter 9 Bioreactors

Chapter 14 Mass Transfer Limitations in Reacting Systems 14.4 Mass transfer limited reactions and surface reaction limited reactions 14.4.3 Mass Transfer-Limited Reactions in Packed Bed

Design Consultations Section 1 and Section 2

Chapter 15 Diffusion and Reaction in Porous Catalysts 15.2 Mole balance in a porous catalyst particle 15.3 Internal Effectiveness Factor Cutlip and Shacham Problems 6.5 Diff&rxn, 10.5h, 10.6h, 10.7 Diff&rxn, 10.11 Diff&rxn, 10.12h, 10.14 Diff&rxn,10.15 Diff&rxn

4/18

15.3 Internal effectiveness factor (continued) 15.4 Falsified kinetics

15.5 Overall Effectiveness Factor 15.7 Mass Transfer and Reaction in a Packed Bed Industrial Mixing in Chemical Reactors

Chapter 16: Residence Time Distributions and Chapter 17: Mixing in Reactors Experimental Observations of RTD’s 14.4 Dispersion in Tubular Reactors in Turbulent and Laminar Flows

Chapter 18: Models for Nonideal Reactors

Chapter 13 Unsteady-State Nonisothermal Reactor Design 13.2 Energy Balance on Batch Reactors

Safety Presentation: Batch Styrene Polymerization Reactor Runaway – SACHE Example 13-6 T2 Laboratories Explosion

4/25 Review for Final Exams Aspen/python Final Quiz Due: Reactor Design Final Report

4/29 Friday Reading and Review Day – No Class

May 5/2 – 5/6 Final Exam Week Final Exam for Spring 2022 Final Exam: Comprehensive

First have a good break and then go out and design some reactors – They make great gifts!

Assignments -

Submit pdf and Jupyter Notebook *yourname.jpnyb and/or ASPEN *yourname.bkp file (Remember make plots using excel)

From the Syllabus:

Computers: Homework Assignments using Computers

a) Show how the problem was set up for the computer program using hand written equations. This includes a diagram of the physical dimensions of the problem and the equations and known values that will be input into the program.

b) Show sample calculations (with units) for each spreadsheet or Python calculation on engineering paper.

c) Do not printout raw data from data acquisition experiments. A summary of the data in the form of a table and/or a graphical presentation of this data is sufficient unless otherwise requested from the professor.

d) For homework requiring Python, the following additional documents are required:

ii) A pdf file of the Jupyter Notebook. Only one pdf file must be submitted. (Paste output into a word document containing all tables and graphs required for a particular homework and convert to a pdf. Use Adobe Acrobat to combine pdf files.

iii) A summary table of the iterations required for a solution and any trials required for the solution. The solution should be identified in the pdf and boxed. It should not just be a number on the printout. If requested the program file may need to be uploaded on blackboard.

iiv) Do not use an analytical solution as an aid to obtain a numerical solution to an identical problem. The goal in this class is to compare the analytical solution to a numerical solution to gain an understanding of the capabilities of numerical solutions.

e) For homework requiring ASPEN: i) A summary table of the solution ii) a process flow diagram iii) electronic file uploaded on blackboard or otherwise instructed by professor.

f) For homework requiring COMSOL: i) handwritten setup of the problem showing geometry and equations ii) required graphs and tables iii) electronic *.mph file uploaded on blackboard or otherwise instructed by professor

Electronic Submissions

All answers submitted electronically (e.g. Canvas) must be in a single pdf file for the entire assignment. For example if there are 3 problems, then there will be 3 problem answers in the one pdf file that are placed in the order assigned. Hand calculations can be scanned and inserted into the document. All material including required graphs, must be placed in consecutive pages. Beyond the initial electronic document, points will be subtracted for each electronic file that is required to be opened to see the work of the student. If using MS word as the electronic document, convert to pdf before submitting. Please do not upload a zip file since feedback can not be given using Canvas tools.

heskethrp / CRE