Reaction Mechanism Predictions

In summary: I really appreciate it.In summary, the conversation discussed a chemical reaction in a closed vessel and the data collected for the concentration of A as a function of time. A proposed reaction mechanism predicted a relationship between Ca and t using the expression ln (Ca-Cae)/(Ca0-Cae)=-kt, where k is the reaction rate constant. The question was whether the data supports this prediction and how to determine the value of k. It was suggested to use a semilog plot and to exponentiate the equation to solve for CA. The function f(t) = Ce^{-kt} + D was also mentioned and its behavior for different values of k. Overall, the conversation focused on understanding the relationship between Ca and t and how to determine the
  • #1
kari82
37
0
A chemical Reaction A-->B is carried out in a closed vessel. The following data are taken for the concentration of A, Ca (g/L), as a function of time, t(min), from the start of the reaction. A proposed reaction mechanism predicts that Ca and t should be related by the expression

ln (Ca-Cae)/(Ca0-Cae)=-kt

where k is the reaction rate constant

Do the data (see attached file) supports this prediction? If so, determine the value of k. (Use a semilog plot in your solution for this problem)



Can someone explain to me what using a semilog plot means? And, maybe give me a hint on how to start this problem please... Thank you!
 

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  • #2
A [2-D] semilog plot has a logarithmic scale for only one axis.


To start the problem, I would exponentiate to get rid of the logarithm. Re-arange to solve for CA, and determine if the function's initial value and the value it approaches agree with the plot.

You should know what the plot of [itex]f(t) = Ce^{-kt} + D[/itex] would look like.

Know that if k is positive, the term [itex] Ce^{-kt} [/itex] will approach zero as t becomes larger.

You should be able to indentify (in terms of C and D):

  • the value of this function when t = 0
  • the value it approaches as t becomes larger
 
  • #3
Thank you so much for your help!
 

Related to Reaction Mechanism Predictions

1. What is a reaction mechanism prediction?

A reaction mechanism prediction is the process of using computational methods to predict the steps and intermediates involved in a chemical reaction. This can help researchers understand the underlying mechanisms of a reaction and design more efficient and selective reactions.

2. How accurate are reaction mechanism predictions?

The accuracy of reaction mechanism predictions can vary depending on the complexity of the reaction and the computational methods used. While predictions can provide valuable insights, they are not always 100% accurate and should be validated experimentally.

3. What types of reactions can be predicted using this method?

Reaction mechanism predictions can be applied to a wide range of chemical reactions, including organic, inorganic, and biochemical reactions. However, the predictions may be more accurate for some types of reactions than others.

4. What are the benefits of using reaction mechanism predictions?

Reaction mechanism predictions can save time and resources by providing researchers with a better understanding of a reaction before conducting experiments. They can also help identify potential side reactions and design more efficient reaction conditions.

5. Are there any limitations to using reaction mechanism predictions?

One limitation of reaction mechanism predictions is that they rely on the accuracy of the input data and computational methods used. Additionally, the predictions may not take into account all possible reaction pathways and may not accurately predict the kinetics of the reaction.

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