Ranking the efficiency of gas hydrate anti agglomerants through molecular dynamic simulations

TL;DR

This study combines computational molecular dynamics simulations and experimental rocking cell tests to evaluate and rank the effectiveness of four surfactants in preventing gas hydrate particle agglomeration, providing both predictive insights and practical validation.

Contribution

It introduces a combined computational and experimental approach to assess hydrate anti-agglomerants, offering new insights into molecular behavior and effective dosing strategies.

Findings

Good agreement between simulations and experiments.

Simulations reveal molecular-level details like density profiles and orientations.

The method effectively ranks surfactants based on anti-agglomeration performance.

Abstract

Using both computational and experimental methods, the capacity of four different surfactant molecules to inhibit the agglomeration of sII hydrate particles was assessed. The computational simulations were carried out using both steered and non-steered Molecular Dynamics (MD), simulating the coalescence process of a hydrate slab and a water droplet, both covered with surfactant molecules. The experimental work was based on rocking cell measurements, determining the minimum effective dose necessary to inhibit agglomeration. Overall, good agreement was obtained between the performance predicted by the simulations and the experimental measurements. Moreover, the simulations allowed to gain additional insights that are not directly accessible via experiments, such as an analysis of the mass density profiles, the diffusion coefficients, or the orientations of the long tails.