Molecular dynamic and Monte Carlo study of water in hydrates during desorption and re-sorption
ESR: to be announced
The project has two objectives:
- Starting with molecular dynamics (MD) hydrate structures from ESR Project 3, to explore structural changes seen in MD as water is systematically removed, and to see whether these MD structures go on to show the reversible and irreversible changes after re-wetting seen in experiment (Projects 4, 5 & 6);
- To use the MD results to parametrise a Monte Carlo model of water sorption in hydrates built using the “Etzold continuous sheet model” and in particular to introduce structural relaxation into the “Etzold model” so as to create a platform for larger scale transport studies.
- Month 12: Atomistic model and analysis protocols coded for systematic sorption analysis;
- Month 21: Systematic atomistic investigation of dynamics of water desorption;
- Month 30: Base elements of simplified Etzold model with new structural relaxation coded and parametrised from atomistic model;
- Month 39: Systematic study of relaxation and desorption .
- 1 month at EPFL: Align work with ESR 3; start month 10.
- 4 months at SGR: Microscopic shrinkage/swelling characterisation of hydrates during sorption; start month 27.