Kengran Yang

Kengran Yang

Computational Materials Science PhD @Princeton University

Atomic coordination files of dissolved species in cementitious materials

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Published:

Here you can find the atomic coordination files in .car format (native in DMol3 software) from my paper on modeling of the early stage formation mechanisms of cementitious materials. They include:

  • Ca2+, Ca(OH)+, Ca(OH)2
  • SiOx(OH)4-xx-, SiOx(OH)4-x*xNa
  • Al(OH)4-, Al(OH)4*Na

They could serve as a good starting point if you want to do atomic simulation on the same/similar species. Please contact me if you have any questions when using these files!