• Question: Can u code to make a chemical reaction. For Example, the coding could be a activation energy?

    Asked by MrAbhi to Rik, Alex on 18 Mar 2015.
    • Photo: Rik Allen

      Rik Allen answered on 18 Mar 2015:

      Hi.
      Bit our of my field, but I think so. Certainly modelling the ideal gas equations for example would be quite straight forward, so you input the number of moles, molecular weight, pressure, temp etc and work out volume.

      Googling something like Arrhenius law, it looks like there are equations to be solved for activation energy, I guess I’d reach for Mathematica or something similar to manipulate those equations.

      Perhaps Alex can give you a better answer.
      Rik

    • Photo: Alex Shenfield

      Alex Shenfield answered on 18 Mar 2015:

      We can certainly model chemical reactions using computer programs. Chemical reactions follow a fairly repeatable set of equations that would be easy enough to code, though it depends a bit on the complexity of the model (for instance, if we wanted to model chemical reactions at an atomic scale we have to take into account quantum mechanics – which I certainly don’t understand!).

      In 2013 the Nobel Prize for Chemistry was awarded to 3 researchers “for the development of multiscale models for complex chemical systems.”

      http://www.scientificamerican.com/article/2013-chemistry-nobel-for-molecule-computer-models/

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