April 23, 2024, 04:34:03 AM
Forum Rules: Read This Before Posting


Topic: Computationally modelling chemical reactions.  (Read 2523 times)

0 Members and 1 Guest are viewing this topic.

Offline vivekrai

  • Regular Member
  • ***
  • Posts: 71
  • Mole Snacks: +1/-5
  • Gender: Male
  • Love is in air
Computationally modelling chemical reactions.
« on: March 31, 2013, 12:28:12 PM »
Hi,

I would like to introduce myself first. My name is Vivek Rai and I'm a first year undergraduate student doing my engineering study. I am after quite a long time, and really miss those days. However, I'm back with a slightly different nature of problem this time and hence I seek suggestions from you all.

I'm hoping to build an android application (for tablets, or smart phones) meant to be used by students of different categories (high school, senior secondary). There is plan by our government here to make available low cost subsidized tablets (price as low as 30$) for students from all communities to enhance digital learning. As a part of that, it is also thought of a plan to develop free apps which can be used for teaching and educational purposes.

At this very point, I'm very keen in developing app which would be useful to students for their chemistry studies. Few ideas that I have in mind are :
1. A 3D molecule viewer/editor with IUPAC naming feature.
2. Something which might predict the outcome of very generic class of reactions.
3.
4.
5.
.  . (haven't thought) I invite your suggestions for same.

As far as the second point is considered, there could be two ways (?? or more) : One to build a database of reactions (the generic one, mostly quoted in curriculum) and keep it updating according to the queries received from the user. In the meantime, the reactions which won't be in database would be queried on Google and relevant links would be presented.
The other option, is to look for some model, or algorithm which can predict or generate the outcome of a class of reactions or reactants. This however seems quite difficult considering the results I could find when searched on Google. One article worth seeing was this but unfortunately I couldn't access it.

My query is however not limited to app development only. I would love to know more about the latter part of this post in more details.

Suggestions, links, ideas all are welcome! Thanks
" हर विफल्तापर पर न तुम आँसू बहाओ हर सफलता का यही पहला चरण है | "
**********************************************

Offline Borek

  • Mr. pH
  • Administrator
  • Deity Member
  • *
  • Posts: 27655
  • Mole Snacks: +1801/-410
  • Gender: Male
  • I am known to be occasionally wrong.
    • Chembuddy
ChemBuddy chemical calculators - stoichiometry, pH, concentration, buffer preparation, titrations.info

Sponsored Links