How to model pores in CSH?

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Hegoi Manzano

Dear Mohamed,

The question is too general. What size of pores? which property would you like to simulate? Any clue on the preferred methodology (DFT vs MD)?

Mohamed Arar

Dear Dr Hegoi,

I am really happy to get in touch with you. I am trying to use MD to calculate the mechanical properties of defected Jennite or Tobermorite which include the pores without going to micromechanic.

Hi,

Your answer does not help very much. I see that you want to introduce defects on the crystals, but then what kind of pores are you interested on? or in other words, what is the length scale of your study?

Dear Hegoi,

I think you are right. I am trying to trying to find the mechanical properties at macro level by using nano scale level which will not work I think. The pores that I am interested are not the gel pore but the micro pores that affect the mechanical properties at macro level.

I have another question for if you don't mind: Is there any way to calculate strength ( compression or tension) of the structure by using the calculated young modulus at nanoscale.

Long time for the reply, sorry. Check the work by Franz Ulm, from nanoscale experimental results to macro scale elasticity. For strength, check the work by Hellmich (TU Viena)