MATLAB Project for Chemistry

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Benjamin Clenney
Benjamin Clenney on 23 Oct 2012
Hey guys. I am in a computing for engineering class, and we have to come up with a project. Does anyone have any ideas as to any cool chemistry related projects we could do with MATLAB, maybe using GUIs or something cool like that?
I honestly don't know where to start with this.

Answers (3)

Walter Roberson
Walter Roberson on 23 Oct 2012
Plastics. The future is plastics.
But perhaps you'd prefer to work on sub-millibarn resolution bio-hyperdimensional plasmatic space polyimaging.
The coolest computational chemistry I have run across for some time was a study released about two weeks ago, from the Weizmann Institute of Science, which studied quantum effects in chemistry
To see if quantum phenomena were in play, the researchers looked at reaction rates -- a measure of how fast a reaction proceeds -- at different collision energies. At high collision energies, classical effects dominated and the reaction rates slowed down gradually as the temperature dropped. But below about 3 K, the reaction rate in the merged beams suddenly took on peaks and valleys. This is a sign that a quantum phenomenon -- known as scattering resonances, due to tunneling -- was occurring in the reactions. At low energies, particles started behaving as waves; those waves that were able to tunnel through the potential barrier interfered constructively with the reflected waves upon collision. This creates a standing wave that corresponds to particles trapped in orbits around one another. Such interference occurs at particular energies and is marked by a dramatic increase in reaction rates.
(Puns about it being the "coolest" because the study went down to 0.01 Kelvin will not be tolerated :-) )
Walter Roberson
Walter Roberson on 23 Oct 2012
Consider a cup of coffee, and cream, and sugar. Chemistry predicts that if you mix all three of them together and have sufficient heat in the system (i.e., it isn't frozen), then the mix will come to an equilibrium of chemical species. But: is the time to come to equilibrium affected by the order in which you add three components?
When any two of the components are added, there will be new chemical species produced, and then when the third component is added, new species again would be formed, but that might require disassociating some of the previously formed species. The time to disassociation would vary with the strength of the chemical bonds, and with the available heat. Unless we posit that all of the species have exactly the same chemical bond strength, it follows that there is an initial combination of two which will form bonds which take the longest time to disassociate (at a given heat): but which combination is that?
For example, does it turn out that your coffee would reach equilibrium faster if you mix the cream and sugar together first, and then add that mix to the coffee ?
Chemical species and reaction rates are très chemistry!

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Richard Brown
Richard Brown on 23 Oct 2012
How about simulating the Belousov-Zhabotinsky reaction in 2 dimensions? Start by watching some YouTube videos and work from there ...

Image Analyst
Image Analyst on 24 Oct 2012
Edited: Image Analyst on 24 Oct 2012
Some simple experiments here that could be simulated in MATLAB, for example this famous one


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