• • • • • • ______________________________________________________________________________________________ ChemReaX™ is a free web app for modeling and simulating basic chemical reactions. The software is intended for chemistry students and their teachers at the undergraduate and high school (AP/IB) levels.

To the best methodologies for performing these tasks. Component concentrations at all future time points (Espenson, 1995). The application of stochastic models for chemical reactions come from at least. There is also growing evidence of the importance for reaction kinetics of the struc. As individual software objects. The respective second-order rate constants for these reactions which were deduced. Methylrhenium Trioxide Revisited: Mechanisms for Nonredox Oxygen. Cungen Zhang, Ilia A. Guzei, and James H. Kinetics and Mechanism of the Methyltrioxorhenium-Catalyzed Sulfoxidation of Thioketones and Sulfines.

The ChemReaX simluation platform makes it easy to create sophisticated virtual labs in general chemistry and physical chemistry courses. ChemReaX can be used to experiment with chemical thermodynamics, reaction equilibria, kinetics, and acid-base titration. It includes thermodynamic properties for over 1200 chemical species, allowing users to construct a virtually unlimited variety of chemical reactions. Or users can choose from over 80 predefined reactions. ChemReaX simulates a given reaction from initial conditions to a final equilibrium state, and accurately models the effects of concentrations, temperature and pressure.

It comes with a detailed user guide, tutorials and several ready-to-use virtual lab exercises. Questions that can be answered include: Is it possible for a reaction to occur? In which direction will the reaction proceed given an initial state? Is the reaction spontaneous? What is the final equilibrium state? What if there is a limiting reactant? How does the reaction respond to changes in temperature and initial concentrations of reactants/products?

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How does the reaction respond to pressure changes at equilibrium? How fast does a reaction proceed and how do the reactant/product concentrations change over time? ChemReax is listed in the,, and databases as an online chemistry education tool, and is also available through the open-access textbook project. ChemReaX can be used as a virtual lab or testbench to model and simulate a nearly unlimited variety of chemical reactions.

The 1200+ chemical species in the ChemReaX database can be combined together as reactants or products in a chemical reaction, covering most reactions of interest to chemistry students and teachers. Reactants and products are selected using the searchable drop-down lists. The user can either balance the equation and have ChemReaX verify its validity, or allow ChemReaX to automatically balance it. The user then enters the initial concentrations of the reactants and products. Temperature, pressure factor and reaction rate parameters are additional variables that can be set by the user.

When the 'Run the Reaction' button is pressed, ChemReaX performs equilibrium calculations and then simulates the reaction until a final steady state is reached. Results are provided in tabular and graphical forms. Some typical applications. • Run virtual 'experiments' and collect data for lab exercises on any number of chemical reactions: • Put together any reaction of interest using the 1200+ chemical species in the database. Currently up to to three reactants and three products can be chosen. This allows for a nearly unlimited number of reactions to be studied. • Vary initial concentrations or partial pressures of all reactants/products, as well as temperature -- and “run” each reaction under selected conditions.

• Vary the pressure factor relative to a baseline to see the effect of pressure changes when a reaction is at equilibrium. • Model the reaction rate as an additional option to study reaction kinetics and thermodynamics in a single framework. • Data collected from the virtual experiments may include final concentrations of all substances, overall free energy change, overall standard enthalpy/entropy changes, reaction kinetics, and other details. • Run simulated titrations to study acid-base interactions. Choose from a large selection of strong/weak acids and bases as titrands, and vary the titrand and titrant volumes and concentrations.

• Predict the outcomes of any reaction and compare with ChemReaX results: • Predict the direction of the reaction from a given initial state at a given temperature -- and then compare with simulation results from ChemReaX. • Hand-calculate the equilibrium state and final concentrations (including the effect of any limiting reactants) -- and then compare with simulation results from ChemReaX. • Predict the effect of effect of variations in temperature, pressure and initial concentrations on the final equilibrium state per Le Chatelier's principle -- and then compare with simulation results from ChemReaX. • Predict the result of an acid-base titration -- and then compare with simulation results from ChemReaX. • Apply Hess's law to break up a complex equation into a set of simpler additive equations for thermodynamic calculations. Get the free energy change (∆G) for each simpler equation from ChemReaX and compute the overall free energy change, and then compare with ChemReaX results for the single complex equation.