Molecular dynamic simulations of hydrate structure
ESR: Masood Valavi
Start date: February 1, 2018
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
Presentation mid term [PDF]
- 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)
- 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.