I am using material studio to model hydration of cement molecule. I have added different unit cells of clinker and water molecules in Amorphous Cell Calculations. Performed Forcite Geometry Optimization using Dreidring FF once using SMART algo and another time using only steepest decent followed by congugate gradient . Afterward, did equilibration run using NPT and formation using NVT, both for 500ps. When I run powder reflex it always shows the following pattern. I even carried out simulations upto 2000ps but of no avail.
Then I did equilibration using NVT and formation by NPT, even then the XRD pattern doesn't change. Please tell me what is wrong with my model?
Dear Muhammad Umar Khan Niazi ,
I am not familiar with your simulations, sorry;
but, nevertheless, I have the impression that there might be something wrong with your '2theta' axis...
You have a lot of peaks at the beginning of the pattern. Even in the case of amorphous pattern the peak maximum should be around 20° (in 2theta) for Cu K-alpha...
Perhaps you have a wrong wavelength number in use ('Angstrom' wrongly interchanged with 'nm' or vice versa) or wrong angular scale or a combination ...
One '2' missing or redundant when applying the Bragg law?
Please check all that.
Good luck and
best regards
G.M.
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