Can decaying atomic using magnet?

How does LAMMPS identify the atomic size of atoms, does this information exist in potential file?

I have a 50nm thin Cu film. How do I calculate the deposition rate in Atoms/s instead of A/s. Do I just normalize the thickness by the atomic diameter?

The quantum mechanical nature of atomic objects can be difficult to explain to an audience of non-experts. I was wondering whether the following analogy might be suitable: most people are familiar with the game that already very small children play, namely to stack wooden blocks on top of one another, building a higher and higher tower ... until it topples and comes crashing down. :-) My idea was to state that it is fairly easy to stack two blocks on top of another; even three or four, and so on. But as the number of blocks becomes larger, the tower becomes more and more unstable, and will crash down at the slightest disturbance. - The analogy to quantum mechanics would be that one of the essential features is that of superposition: atomic systems or even small molecular systems can be easily put into a state of superposition and stay there. However, for objects built of many atoms (hundreds, thousands, millions, ... 10 to the power of 23!), this becomes quickly impossible. The slightest disturbance from the environment will cause the superposition to be destroyed and the system "crashes down" (collapses) into a single state.

What do you think about this analogy? Is it a good one, or is it lacking in certain ways? Would you modify it? I am curious to hear your thoughts!

/ralph

The codes to plot the cross-section vs energy curve and also the research article that might help in understanding, theoretically and mathematically, the reactions of the form: A^+ + B^- --> A^- + B^+

Where, A is an atom and B could be an atom or a molecule.

Hi All,

My simulation domain is a cuboid (image attached) with alkane (liquid) at the center and nitrogen as the ambient on either side. One of the cases, for example, involves n-heptane (at 350 K) surrounded by nitrogen at 27 bar and 350 K. When I am creating the particles, I am assigning them a velocity using:

I am using the dump command to get the particle locations and velocities:

Then I have a post-processing code in which I find the mean-spatial velocity variation of the particles. I was expecting that away from the interface and deep into the ambient, the nitrogen gas would follow kinetic theory formulations. But, my code gives a mean velocity of around 725 m/s and a RMS-vel of ~790 m/s. The v-RMS from kinetic theory (sqrt(3*Kb*T/m)) on the other hand is ~570 m/s, on the other hand.

So my questions are:

1. Am I thinking on the wrong track? Is the velocity profile from MD not supposed to obey kinetic theory?

P.S.: I have even tried at low pressures of 1 bar and also on single atomic gases like helium, thinking that the shape of the molecule might have been a reason, as kinetic theory is built on assumptions of solid hard spheres as particles.

2. Is it because of the ensemble that a bias velocity is being imposed on the system at each step and that causes the higher velocity from MD? But I do a "zero linear", shouldn't that take care of it?

3. My MD is based in united-atom (UA) model. So I model N₂ as two N atoms. So with the dump command, I get Vx, Vy and Vz of each N atom. I find the velocity magnitude (sqrt(Vx^2 + Vy^2 + Vz^2) ) for each N atom, sum them up and divide by 2 to get a velocity value for one single N₂ molecule. Any flaw in this approach?

Will be hoping to get a response. Thanks in advance.

How to calculate atomic ratio of any two elements by employing atom percentage data?

We are concerned by the quantal determination of the far-wing pressure broadening profiles generated by the D₁ and D₂ cesium atomic lines when perturbed by the presence of He atoms in both absorption and emission.

The electrode coordinates does not overlap within the required accuracy: .10000E-02 Ang

The maximal offset repeating vector is [Ang]: -.2003 -.2977 -.4480E-01

The maximal offset tiling vector is [Ang]: -.2003 -.2977 -.4480E-01

The system coordinates of atoms 1 to 36 does not coincide with the electrode coordinates found in: ./elec_Au.TSHS

This is a requirement to place the self-energy terms correctly.

To ensure the electrode coordinates conform with the system coordinates you can take the following list of coordinates

and replace atoms 1 to 36 in your system AtomicCoordinatesAndAtomicSpecies block

NOTICE: The below listed coordinates are tiled as that provides the best performance

NOTICE: The listed coordinates are already arranged with respect to atom 1 in your system AtomicCoordinatesAndAtomicSpecies block

NOTICE: You have to add the correct species label for the atoms

NOTICE: You can possibly do this by using this awk-command on this output:

awk '{print $5,$6,$7,1}' <OUT-file>

DEVICE EXPANDED ELECTRODE (expected DEVICE atomic coordinates)

X [Ang] Y [Ang] Z [Ang] |dXA| [Ang] X [Ang] Y [Ang] Z [Ang]

2.5149176976 2.9911042509 -0.0043033698 0.000000 2.5149176976 2.9911042509 -0.0043033698

5.9129053043 3.0222269379 -0.0055022868 0.191572 5.7238510878 2.9912968417 -0.0041984446

9.0907829043 3.0118262468 -0.0129886629 0.158637 8.9337471231 2.9910897009 -0.0043083704

2.5224189708 5.8915021017 -0.0180221772 0.092549 2.5144558101 5.8003250459 -0.0042854371

5.7360141496 5.9044602893 -0.0104261101 0.105055 5.7242238541 5.8002511084 -0.0042668469

8.9326756378 5.8805116757 -0.1975798668 0.209372 8.9337326804 5.8002218560 -0.0042178791

2.5052362783 8.8678697675 -0.0222322440 0.137788 2.5146212754 8.7315862086 -0.0042233100

5.7256810079 8.8624656295 -0.0194472865 0.132176 5.7240351553 8.7311833113 -0.0041958062

8.9322408930 8.8704372787 -0.0251380729 0.140509 8.9336229543 8.7315019825 -0.0042120990

4.2895197394 4.2335362045 2.0369868488 0.174464 4.1193700366 4.2702733360 2.0252816657

7.5172563903 4.2539650071 2.0453294850 0.190478 7.3284886402 4.2697400968 2.0253348711