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Antiagglomerants (AAs) are surface active molecules widely used in the rubberand petroleum industry, among others. In the petroleum industry, it is believedthat AAs strongly adsorb to the surface of hydrate particles to prevent thegrowth of clathrate hydrate within oil pipelines. Small changes in theirmolecular structures can strongly affect the thermodynamic and kineticstability of the system as a whole. Here we employ molecular dynamicssimulations to study the interplay between the modification of the molecularstructure, rigidity and collective effects of AAs designed to prevent hydrateagglomeration in the conditions encountered in rocking cell experiments. TheAAs are surface-active compounds with a complex hydrophilic head and threehydrophobic tails whose structural rigidity is enhanced with the attachement ofa simple aromatic group. We observe that the aromatic group can positively ornegatively affect the performance of the AAs, depending on its location alongthe hydrophobic tail. Our approach is based on first quantifying the molecularmechanisms responsible for the macroscopic performance. Although the mechanismsat play depend on the application, the methodology implemented could beapplicable to other high-tech industries, where the agglomeration of smallparticles must be controlled.

Role of Structural Rigidity and Collective Behaviour in the Molecular Design of Gas Hydrates Anti-Agglomerants