Use of Spreadsheets for Chemical Engineering Calculations

David E. Clough Dept. of Chemical Engineering University of Colorado Boulder, CO USA David.Clough@Colorado.edu

Gjesteprofessor ved NTNU K4 229B clough@chembio.ntnu.no til 10.3.00

Fact: the spreadsheet program, and primarily Microsoft Excel, is the most common computing tool used by the practicing chemical engineer.

Other computing tools in common use: Process simulator [Aspen+, HYSYS, SimSci, ChemCAD] Statistics [SAS/JMP, SPSS, Statgraphics, ] Programming & numerical methods [Fortran 90, C/C++, Matlab, ...]
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Types of ChE calculations carried out using Excel General, small-scale, day-to-day calculations formula-based calculations data manipulation, graphics & statistics what-if scenarios and case studies Flowsheet calculations material & energy balances vapor-liquid equilibrium chemical equilibrium & reaction kinetics detailed design of process equipment Financial calculations project economics profit/cost optimization

Problem-solving capabilities of Excel Evaluation of engineering formulas Data handling and graphics Solution of algebraic equations Solution of differential equations Optimization calculations Applied statistics Advanced techniques use of Visual Basic for Applications [VBA] use of add-in products [WhatsBest!, DOEKISS, . . .] communication with other programs [HYSYS, LabView, . . .]
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Spreadsheet Basics Spreadsheet navigation Creating formulas, using names Copying and moving formulas Using built-in functions Creating graphs Printing your work Tutorial materials: CHAP1.PDF all example spreadsheet files and this presentation SPREADSHEETS.PDF are on FagWeb for this course Explanatory documents for all example spreadsheet files available upon request

Example Problem: Felder & Rousseau, 4.6-5 Dehydrogenation of Propane 95% overall conversion C H C H 3 8 3 6 of propane Separator produces 2 streams: Product: H2, C3H6, 0.555% of C3H8 leaving reactor Recycle: balance of unreacted C3H8 5% of C3H6 in Product stream Feed

H2

Product Reactor Recycle

Separator
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Example spreadsheet files FELDEREXAMPLE1.XLS Example 4.6-5 from FELDEREXAMPLE2.XLS Felder & Rousseau SHIFT.XLS water-gas shift reactor solves nonlinear algebraic eqn table-based case study with graphs flowsheet of process with recycle automated convergence cash flow analysis & optimization material & energy balances interpolation of property tables solution of linear alg equations optimization of temperature drops
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FSHT.XLS

TRIPLE.XLS

Example spreadsheet files VLE.XLS

multicomponent VLE calculations Wilson, NRTL and UNIQUAC models multicomponent flash calculation NRTL model VBA user-defined function

FLASH.XLS

BATCH.XLS

batch reactor simulation 3 reactions, 6 components compare to experimental data nonlinear regression of kinetic parameters
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Example spreadsheet files FIN.XLS solution of PDE, heat conduction surface plots for different materials

REACT.XLS

TANK.XLS

chemical equilibrium problem 7 nonlinear alg equations solution using VBA macro calibration of spherical tank live bisection solution table-based case study user-defined function alternative
project economics template acetic acid plant example
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EVAL.XLS ACETIC.XLS

References
Walkenbach, Excel 2000 Bible, IDG Books, 99 Walkenbach, Excel 2000 Programming for Dummies, IDG Books, 99 Walkenbach, Excel 2000 Power Programming with VBA, IDG Books, 99 Gottfried, Spreadsheet Tools for Engineers, Excel 97 Version, McGraw-Hill, 98 Jacobson, Excel 2000 Visual Basic for Applications, Fundamentals, Microsoft Press, 99
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