Ranking the Efficiency of Gas Hydrate Anti-agglomerants through Molecular Dynamic Simulations

• DOI: 10.1021/acs.jpcb.0c08969
• Publication Date: 2021-02-06T10:58:51Z
• Authors: Stephan Mohr; Felix Hoevelmann; Jonathan Wylde; Natascha Schelero; Juan Sarria; Nirupam Purkayastha; Zachary Ward; Pablo Navarro Acero; Vasileios K. Mich...
• Keywords: Coalescence (physics); Clathrate hydrate; Slab

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