Most reactive combination?

I’ve become interested in difficult-to-achieve reactions, and would like to know what’s going on at the atomic level, and in slow motion. My intent is to build a “virtual beaker” in SW where materials can be “added,” and their activity modeled in very small time slices, maybe as small as 1 nsec. Using an object-oriented language (probably Java), I can model each material, including and accounting for every known characteristic, even relativistic ones. An “environment engine” would model the spatial relationships, accounting for movements as modulated by the characteristics of the medium (water, air, vacuum, etc plus heat, gravity, etc). As materials move about in the medium, they may eventually encounter others, and their interaction would then be calculated for each time slice.

To finish this amount of calculation before the end of the millennium, I need to work on a very small scale. I also want to start very, very simply, so one requirement is define the optimal calc space (a “cell”), being a sphere exactly the size of the largest distance possible. Any larger means exponentially more calculations; any smaller might mean missing some possible reactions at the furthest extreme. However, when I get my next supercomputer I’ll start adding cells together for additional possibilities.

I’m also limiting my initial efforts to a small handful of elemental atoms and simple compounds such as H2O, HCl, etc. So while more complex compounds would be more interesting, right now they are way beyond the model’s capability.

I’m sure every college and major chem lab already has this SW, but I don’t have the $100K or so to buy it. I suppose my first question should have been, “Does anyone know of freeware source code that does this?” But then, this is the DIY zone, right?

I had not considered using force to define the cell size, can you give an example of how that might be used, and what values might result?

Thanks!

Z

Marvin, I’m not looking to make something that’s going to solve every equation, or for complex molecules. I’m thinking more of a framework such that when I come across an interesting but relatively uncomplicated reaction, I can add some new entries in a database, turn them on and see what happens, and maybe validate what’s actually in the beaker. Useful? Probably not, but making H2SO4 from CuSO4 may not be all that useful, either, but look at how many threads there are on the subject. Thanks for the mention of MOPAC, that could be a very helpful lib.

unionized, no time span, and with the atoms “at rest.” True, eventually any two atoms/molecules at any initialization will eventually interact, but only because they are moving and will eventually cross a threshold of attraction. It’s kinda like when you were a kid and had two magnets on the table and you very slowly moved one until the other snapped onto it. I’m trying to find what that threshold distance is. I know that two atoms moving a very high rate in different directions will have a different threshold, but I’m trying to keep things simple at first.

Z

Hmm, no idea...

These ions or diatomic (gaseous) molecules? That will surely complicate issues... any idea how to model orbitals?

I would consider it reacted when they reach the ionic radius and form a salt. Until then, they release electrical potential energy, accelerating towards each other. Which begs the question of where the energy goes when they connect, thermal energy obviously but particles of this size don't simply "glow" all of a sudden. And what happens if the reaction takes place in aqueous solution where the ions react, yet are technically dispersed in the solution, more or less seperated?

Yeesh... God sure made a good particle physics "simulator", didn't he?

Tim

[Edited on 30-5-2005 by 12AX7]

Polverone,

Your advice is well considered, thank you. The answer to your question about learning styles is mostly “painful experience.”

Granted, I may have jumped in a little fast, but that tends to be most satisfying for me. In a former life I was a SW engineer, for many years specializing in modeling complex systems, especially for the insurance industry. I’m sure I could pick up an existing program somewhere and have it do all the things I wanted, and more. But for me, there is absolutely no joy in that. What I’m doing now is similar to the experimental things you tried in your cyanide synthesis thread, only my medium of choice in this case is software.

Also, from my systems experience, plus endless hours of reviewing code during the Y2K hoax, I have little faith in code that is decades old. As you correctly point out, many work-years of experience & knowledge are imbedded in such programs, but so are years of mistakes, guesses, assumptions, obfuscations and even outright sabotage (surprisingly much more often than you would think, especially in an academic environment.) And, I have reached an age where I don’t have to work in FORTRAN if I don’t want to.

I find it much more enjoyable to discover things for myself, even if I’m the 4 billionth person to do so. I have downloaded some of the material you mentioned, and even went to the library. But I’m still going to try to find a lot of things on my own. I have no illusions that I will discover something never found before. By someone else, that is. The simple questions I asked were just to get me started; if you are concerned that this thread goes on endlessly, I don’t plan to do that. unionized has given me the search term I was looking for (Thanks unionized!) and now I’m off on a bold new adventure, so to speak.

Promise, I’ll let you know if I find anything interesting.

All is well then!

Francium under water ? ?

with maybe a little Plutonium in the center

http://video.google.com/videoplay?docid=-2134266654801392897...

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