Assessing the effect of a liquid water layer on the adsorption of hydrate anti-agglomerants using molecular simulations

Abstract

We have performed molecular dynamics simulations to study the adsorption of ten hydrate anti-agglomerants onto a mixed methane–propane sII hydrate surface covered by layers of liquid water of various thickness. As a general trend, we found that the more liquid water that is present on the hydrate surface, the less favorable the adsorption becomes even though there are considerable differences between the individual molecules, indicating that the presence and thickness of this liquid water layer are crucial parameters for anti-agglomerant adsorption studies. Additionally, we found that there exists an optimal thickness of the liquid water layer favoring hydrate growth due to the presence of both liquid water and hydrate-forming guest molecules. For all other cases of liquid water layer thickness, hydrate growth is slower due to the limited availability of hydrate-forming guests close to the hydrate formation front. Finally, we investigated the connection between the thickness of the liquid water layer and the degree of subcooling and found a very good agreement between our molecular dynamics simulations and theoretical predictions.