ESR: Masood Valavi

Host: EPFL

Start date: February 1, 2018



Objectives:

The objectives are:

  • To test using atomistic modelling whether the Gartner model is representative of hydrates at very early stages of growth and whether bringing two or more “Gartner sheets” together yields the bi-modal porosity seen by 1H NMR;
  • To deliver a molecular dynamic model of hydrate structure as a function of oxide composition, e.g. CaO to SiO2 ratio, that is consistent with all current experimental evidence, especially that from Project 2.

Progress of the project

Documents

Presentation mid term [PDF]

Expected Results:

  • Month 12: Potentials and base C-S-H data structures coded in MD package;
  • Month 21: First structures found at “normal” oxide concentrations;
  • Month 30: Model refined and agreement with experiment sought;
  • Month 39: Further structures with other oxides added; Gartner model validated (or not)

Planned Secondments

  • 1 month at USurrey: Align work with ESR 7 ; start month 11.
  • 4 months at Chryso: Molecular dynamics modelling of additives in hydrate structures; start month 27.