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Thread: Simulating Crystallography With Simulated Electron Pathways (orbitals) On Simulated Atoms/Molecules.

  1. #1 Simulating Crystallography With Simulated Electron Pathways (orbitals) On Simulated Atoms/Molecules. 
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    Simulating Crystallography With Simulated Electron Pathways (orbitals) On Simulated Atoms/Molecules.

    One can see often in scientific literature things like this: "If we actually knew how electrons are distributed and move in atoms we would have been able to know better how they bond to form compounds and find new improved materials without having to test hundreds (or even thousands) of combinations every day in labs around the world" Can scientists (possibly) simulate crystallography ?
    For the formation of the pattern of bright spots on the screen in crystallographic analysis it is commonly said. "In x-ray crystallography, the pattern of x-ray intensities (reflections) is formed (by constructive, partial, and destructive interference) of x-ray photons scattered by electron clouds of atoms within a crystal." or similarly "....a high-intensity x-ray beam is targeted on the sample crystal. X-rays diffract off the electrons in the atoms...." So with real samples they don't know where the electrons are and they calculate their position (and then the atoms) from the pattern created on the screen. Further more "...producing an image from a diffraction pattern requires sophisticated mathematics and often an iterative process of modelling and refinement. In this process, the mathematically predicted diffraction patterns of an hypothesized or "model" structure are compared to the actual pattern generated by the crystalline sample........." Can then scientists do directly the opposite, in other words if the position of the electrons is known can they simulate the pattern ? If they can and since the pathways (orbitals} of the electrons in the atom can be animated, (a zillion of them off cource, an attempt is described below) then wouldn't be right to assume that electrons travel in real atoms the same way or in one of the ways as in the simulated atom when the pattern of the simulated crystallography matches that of the physical one.
    "fay's unKle"
    About the simulation. It is believed that the size of the atom is of the order of 10-10 and the size of the electron is of the order of 10-18 so one could create a cube with sides of 108 points ( one next to the other like the points of a line in computer graphics) and altogether 1024 points in this cube. At the initial stage, the simulation of the traveling of the electron, may be called animation. there will be no physics involved. It doesn't matter what makes electrons move the way they move, doesn't matter what forces act on them, the interest is on their " pathways" (orbitals).
    Starting from one point let's say one of the 8 corners, lines are traced to EACH and EVERY other point in the cube, except to those to which traced lines are considered by scientists impossible PATHS, for electrons to follow. (Like the ones to which electrons have to go through the nucleus to reach to or because it is almost accepted that electrons are found away from the nucleus at the edges of the atom, to exclude whole regions close to the nucleus.) These lines will be the "ELEMENTAL PATHS" of "ELECTRON PATHWAYS" (orbitals) to be created. So we start N (1024-1) "electron pathways". From EACH and EVERYONE of ALL of these other (new) points to which the first series of "ELEMENTAL PATHS" ended another series of lines (new "ELEMENTAL PATHS" is traced to EVERY and ALL other points in the cube, so now there are another N "ELEMENTAL PATHS" for each of the N "ELEMENTAL PATHS" of the first round and so N2 "electron pathways". Continuing this process again and again, Nzillion continues "electron pathways" are created and stored and these will include all short of curves: circular, elliptical, saw like,vibrational, totally irregular, periodic and not. ( One may decide instead of taking all the points to take every 2,5 or 10 points. ) The process of creating "electron pathways" must stop SOMETIME and here the 4th dimension must be introduced, TIME, to get a number for the z in the Nzillion "electron pathways." Since scientists have counted times of chemical reactions and estimate the speed of electrons IN THE ATOMS at some percentage of the speed of light (e.g 1/3 or 2/3) they may use their intelligent guess for the "time" that "electrons" will travel along their "paths" in these simulated "electron pathways" in the atom. Having then simulated "electron pathways" one may "create atoms" of 1,2,3....,10,.... electrons by combining all "electron pathways" stored by the previous procedure for each electron. So there will be (10zillion)2 combinations for a "two electron atom", (10zillion)3 for a "three electron atom" etc. Off course again filters will be used on "combined electron paths" some will be substructed, for example because two "electrons" are at the same place at the same time. Unfortunately when one creates "molecules" it has to be taken that "electrons" have adjusted their "pathways" to "bond" and can not find how "electrons" were distributed in "single isolated atoms".


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    Life-Size Nanoputian Flick Montana's Avatar
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    My boss's PhD work was in electron mapping in crystal samples.

    However, I'm not sure what the purpose of this post is supposed to be so I don't really know where to go with that information...


    "Sometimes I think the surest sign that intelligent life exists elsewhere in the universe is that none of it has tried to contact us." -Calvin
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    Brassica oleracea Strange's Avatar
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    Can then scientists do directly the opposite, in other words if the position of the electrons is known can they simulate the pattern ?
    I'm pretty sure the calculation can be done both ways. My limited understanding is that there is an iterative process of generating a model from the diffraction pattern and then using the model to generate a pattern. This is then used to refine the model.

    Regarding the second part of you post, you might want to look at this: Computational chemistry - Wikipedia, the free encyclopedia

    There are two major problems. One is calculating the actual electron interactions using various approximations. The other is the scale of the problem. Even modelling the interaction of two relatively simple molecules can take many hours of supercomputer time.
    ei incumbit probatio qui dicit, non qui negat
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    Forum Bachelors Degree Kerling's Avatar
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    And that is why I work on developing a Quantum Computer. That would do the above simulation, instantly and accurately
    In the information age ignorance is a choice.
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