CHP - Spreadsheet Simulations

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Spreadsheet Simulations for Analytical and Physical Chemistry

[ Introduction | Analytical | Physical | Data Analysis | Related Resources ]

Introduction
I have tried to shape up my Excel simulations so they are useful to other people. Below are what I have posted so far, classied under different headings, although there is obvious overlap. These spreadsheets are freely available to anyone who desires to use them for non-commercial purposes. Please do not modify or redistribute any of these les without my permission. I will appreciate your feedback at tissue@vt.edu. User Notes: Spreadsheets were made in Microsoft Excel '97 unless noted. My screen resolution is 1024x768, so you might have to reformat column widths or chart sizes for optimal use. Most of the variables that can be changed by the user are in gray boxes. Be careful changing other cells so that you do not overwrite formulas. Internet Explorer will display the spreadsheets and let you change values in data cells. To download a spreadsheet to you local disk right click on the hyperlink and use "Save Target As".

Analytical
activity-coefcients.xls (26 kB) Calculator to nd ionic strength and activity coefcients. alpha-plot-ML-complex-stepwise.xls (228 kB) Alpha plots (alpha fraction vs. p[L]) for metal-ligand complexes up to 1:4. alpha-plot-diprotic.xls (97 kB) Alpha plots (alpha fraction vs. pH) for a diprotic weak acid. alpha-plot-triprotic.xls (142 kB) Alpha plots (alpha fraction vs. pH) for a triprotic weak acid. log-conc-polyprotic-acid.xls (127 kB, Excel 2000) Log concentration plots for triprotic, diprotic, or monoprotic weak acids. nernst-equation.xls (20 kB, Excel 2000) A simple calculator to calculate Ecell for arbitrary activities in a redox reaction. titration-strong-acid.xls (102 kB) Titration plot of a strong acid with a strong base. titration-weak-acid.xls (585 kB) Titration plot of a weak acid with a strong base. Two curves are plotted to compare different K a's or concentrations. titration-henderson-hasselbalch.xls (189 kB) Titration plot of a weak acid using the Henderson-Hasselbalch expression. This simulation is only valid for reasonably high acid concentrations. Spreadsheet also shows rst derivative plot, Gran plot, and plot of log(V/E-V) vs. pH to nd pKa. solubility.xls (31 kB, Excel 2000) Solubility calculation correcting for activity effects. Does not include common-ion effects or competing equilibria. beers-law.xls (26 kB) Simulation of the attenuation of light through an absorbing sample. more [ info] (See also the exponential decay simulations below.) spectrum-simulation.xls (618 kB) Simulation of up to 10 peaks in a spectrum. User enters peak position, relative intensity, and relative width of each peak. chromatogram-simulation.xls (640 kB) Simulation of up to 10 peaks in a chromatogram. User enters total time, column efciency, and retention time and relative concentration of each component.

Physical

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CHP - Spreadsheet Simulations

1s-2s-3s-radial-distributions.xls (264 kB) Radial distribution plots (2-D) for 1s, 2s, and 3s orbital. blackbody-radiation-vs-frequency.xls (82 kB) blackbody-radiation-vs-energy.xls (87 kB) blackbody-radiation-vs-wavelength.xls (87 kB) Blackbody emission curves as a function of frequency (Hz), energy (wavenumbers), and wavelength (nm). more [ info] gases-kinetic-theory-vs-t.xls (125 kB) Plot of the Maxwell distribution for the speed of a gas at four temperatures. gases-kinetic-theory-vs-m.xls (125 kB) Plot of the Maxwell distribution for the speed of four different gases at a user-selected temperature. harmonic-oscillator.xls (1.3 MB) Harmonic oscillator potential well with energy levels. morse-potentials-3-diatomics.xls (192 kB) Enter diatomic parameters to view 3 potential wells. morse-potentials-ground-and-excited-states.xls (143 kB) Plot of Morse potentials for the ground and excited states of H 2.

Data Analysis
gaussian-lorentzian.xls (160 kB) Comparison of Gaussian and Lorentzian distributions. quadratic-solutions.xls (16 kB) Calculator for solving quadratic and cubic equations. transient-single-exponential.xls (50 kB) Enter a lifetime and initial intensity to view a single exponential decay curve. Also nds the intensity at any given time for the entered lifetime. [more info] transient-biexponential.xls (60 kB) Enter lifetimes and initial intensities to view two exponential decay curves and their sum. transient-single-exponential-curve-t.xls (50 kB) Does a nonlinear least-squares curve t to experimental data using the lifetime, initial intensity, baseline, and start time as adjustable parameters. Also functions as a simulation by entering these parameters. [Curve tting requires the Solver add-in under the Tools menu. It is not accessible when viewing the worksheet in a browser window.] transient-single-exponential-integration.xls (50 kB) Displays an exponential decay and calculates the relative area under the curve between two x positions.

Other Chemistry Spreadsheet Resources

More Chemistry Spreadsheets and Related Stuff
Flick Coleman, "Interactive Spreadsheet Demonstrations for Introductory, Inorganic, Analytical and Physical Chemistry," http://www.wellesley.edu/Chemistry/chem120/sheets.html . (Excel spreadsheets) Tom O'Haver, "Interactive Computer Models for Analytical Chemistry Instruction," http://www.inform.umd.edu/EdRes/Topic/Chemistry/ChemConference/Software/Spreadsheets/WWW/SMACSHomePage.html . (WingZ spreadsheets) Theresa Zielinski, Ed., "Mathcad Documents for Physical Chemistry," http://www.monmouth.edu/~tzielins/mathcad/index.htm. (MathCad documents)

Books
Below are a few books on Excel. I have not used any of them and cannot make a recommendation, but the reviews of the two books from 1997 are quite positive. "How to Use Excel in Analytical Chemistry and in General Scientic Data Analysis." By Robert de Levie. Cambridge University Press: Cambridge. 2001. ISBN: 0521642825. $120.00 (hardback); ISBN: 0521644844. $45.00 (paperback). "Spreadsheet Applications in Chemistry Using Microsoft Excel." By Dermot Diamond and Venita C. A. Hanratty. John Wiley & Sons: New York. 1997. ISBN: 0-471-14987-2. $34.95.

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CHP - Spreadsheet Simulations

"Excel for Chemists: A Comprehensive Guide." By E. Joseph Billo. Wiley-VCH: New York. 1997. ISBN: 0-471-18896-4. $49.95. Ed Vitz reviewed both of the 1997 books in J. Chem. Inf. Comput. Sci. 1997 37 961; http://pubs.acs.org/isubscribe/journals/jcisd8/jtext.cgi?jcisd8/37/i05/html/ci970391+.html. See also: Greathouse, J. A. "Spreadsheet Applications in Chemistry Using Microsoft Excel by Dermot Diamond and Venita C. A. Hanratty" J. Chem. Educ. 1997 74 1279; http://jchemed.chem.wisc.edu/Journal/Issues/1997/Nov/abs1279_2.html.
http://www.les.chem.vt.edu/chem-ed/simulations/spreadsheets.html, updated 01/20/2011 12:41:31 Top of Page

Copyright 2000-2003 by Brian M. Tissue, all rights reserved.

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