Seminar 6

Simulation of cement: Study of strength retrogration

EA-06-02, Wednesday 18 April 2016
Romain Dupuis, PostDoc at DIPC, Spain.

10189041 tons of cement clinker production each day.

1 ton of cement produces 1 ton of CO2.
Computations at the atomic scale. Extrapolate to macroscale.
Presentation outline: methods, properties of cements, strength retrogration.
Methods
What we want to get
o Calculation of bond energies
o Optimization of the structure
o Simulation of thermodynamics effects
Two types off atomistic calculations
o Static (atoms not moving)
o Dynamic (atoms are vibrating and moving)
Force calculation: Use periodic systems which are infinite. May use either low
precision, but low cost or precise, but costly.
Molecular dynamics: Define key parameters (P, T, dt)
Accelerated dynamics. Difficult for atom to cross from energy well over
energy hill. Using metadynamics, we increase the initial energy of the atom
for the atom to cross the energy hill.
States research done by Manzano et al (n.d.) on strengthening of ettringite at
high pressures induced by the densification of the hydrogen bond network.
States research done on silicate chain formation in the nanostructure of
cement-based materials.
States article titled Do Cement nanotubes exist? It may be possible to create
nanotubes made from C-S-H.
In cement hydration, C-S-H formation is inversely proportional to porosity. CS-H is the main setting factor of cement.
Ca(OH)2 is portlandite and is the early product in cement hydration.
C-S-H gives strength to the cement structure as it hydrates.
Presenter is studying tobermorite currently. He states its similarity to C-S-H
gel.
Cements in the oil industry. Cements have to resist high temperatures to
extract oil from oil wells.
Cement cracks under high temperature. Its strength degrades at high
temperatures. This is caused by a phase transition in the cement. The C-S-H
gel disassociates at high temperatures. Why does this happen?
Portlandite + C-S-H gel = Alpha-C2SH + Water

Dissoociation mechanism of C-S-H molecules in the cement. What energy is

required for this disassociation? (i.e. what is the energy barrier?)
Review of key points (refer to picture)
Conclusion: Different systems can be studied via simulations. Experiments
may complement the results of the simulations.