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Computational Chemistry
MathCAD Worksheets
VSEPR Model (Valence-Shell Electron-Pair-Repulsion Model)
Beynon Tables
This applet generates a Beynon table for a user-entered mass number. The user may also enter the formula of a molecule and calculate the high-resolution molecular mass and isotopic abundances.
ChemEquilibria Applet for Solving Equilibrium Problems.
Chemistry Applets
A collection of applets simulating various chemical systems and experimental systems are available. Users may employ these configurable applets to create new web pages containing customized simulations and representations of chemical experiments.
Virtual Chemistry Experiments and Exercises
A series of tutorials and simulated experiments are available for a variety of chemistry topics. These web pages employ the chemistry applets and/or VRML.


Visualization of Molecular Structure



PDB2VRML.EXE
is a program that converts structural information stored in Brookhaven Protein Database files (.pdb) in VRML world files (.wrl).

Self-Contained Java Applets (no longer supported)



Le Chatelier's Principle Applet
This applet calculates the equilibrium state for the steam reforming reaction used in coal gasification for the purpose of illustrating Le Chatelier's principle. The user may alter the initial conditions for the reaction, and the equilibrium state is automatically revised.
Titration Applet
This applet simulates the titration of an unknown acid or base. The user selects the unknown (a list of possibilities is given), the mass of the unknown to be titrated, the volume of water in which to dissolve the unknown, and the titrant (0.1000 M NaOH or HCl). The user manually adds the titrant and records the data points.
Calorimetry Applet
This applet simulates a calorimetry experiment. The user selects the liquid (water, 1 M NaOH, or 1 M HCl) and the pure solute (NaOH, NH4Cl, H2SO4, or NaCl) to be dissolved in the liquid. The display includes a thermometer, from which the temperature may be read.
Kinetics Applet
This applet simulates the reaction between bromate ion and bromide ion to produce bromine. The user selects the initial concentrations of bromate ion, bromide ion, and hydrogen ion, and the applet then calculates the variation of concentration with time for one of the species. The concentration-time data may be utilized to make a kinetic plot (zero order, first order, or second order). The user is challenged to determine the rate law and the rate constant for the reaction.
Spectrophotometry Applet
This applet illustrates the operation of a spectrophotometer. The user selects the wavelengths of the photons (up to two wavelengths may be chosen), the molar absorptivity of the sample, the analyte concentration, the cell path length, and the output intensity of the lamp. "Photons" travel across the screen, passing through the sample, and then reaching the detector.


Science & Math at Davidson


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Send comments, questions, and suggestions to David N. Blauch: dablauch@davidson.edu