How to compare two similar structures?

[only1892]

I am doing some simulation like recrystallizaiton, crystal A-amorphous-crystal B. This crystal B is different from A and experimentally proved that B is more like crystal C. Even though the recrystallizaiton is not obvious. As far as I have done, the bond lengths and radial distribution functions,coordination numbers for amorphous,B and C have no huge differences. The reason for this is because the crystal B and crystal C both have low symmetry.

So my question is how to compare the amorphous, recrystallzed crystal B and the already known crystal C.
Thanks a lot..

 

[bpsbps]

I think you lost me somewhere in this story...

You have two atomic structures that are amorphous and you want to compare them?

Is that it or is there more?

 

[charng]

I would approach this question by first considering the properties and characteristics of both crystal B and crystal C. It is important to understand the differences and similarities between the two structures, such as their crystal lattice, atomic arrangement, and symmetry. This can be done through various analytical techniques, such as X-ray diffraction, electron microscopy, and spectroscopy.

Next, I would compare the results of the simulation of crystal B to the experimental data of crystal C. This would involve analyzing the bond lengths, coordination numbers, and other structural properties in both structures. If there are any significant differences, it would be important to understand the underlying reasons for them and how they may affect the overall behavior of the crystals.

In addition, it would be beneficial to consider the thermodynamic properties of both structures, such as their melting points and enthalpies. This can provide insight into the stability of each structure and how they may change under different conditions.

Furthermore, I would also explore the possibility of using computational methods, such as molecular dynamics simulations, to compare the two structures. This can provide a more detailed understanding of the atomic-level interactions and help identify any subtle differences between the two structures.

Overall, comparing two similar structures requires a comprehensive approach that combines experimental data, theoretical calculations, and computational simulations. It is important to consider all aspects of the structures and understand the underlying factors that contribute to their similarities and differences.