In collaboration with Clariant Oil Services and Clariant Produkte (Deutschland), researchers from Nextmol have published the paper “Ranking the Efficiency of Gas Hydrate Anti-agglomerants through Molecular Dynamic Simulations”, which assesses, using both computational and experimental methods, the capacity of four different surfactant molecules to inhibit the agglomeration of sII hydrate particles.
The computational simulations have been 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 surfactants have been ranked according to free energy calculations (steered MD) and the number of agglomeration events (non-steered MD). The experimental work has been based on rocking cell measurements, determining the minimum effective dose necessary to inhibit agglomeration.
More details can be found in our blog.
Ranking the Efficiency of Gas Hydrate Anti-agglomerants through Molecular Dynamic Simulations
Stephan Mohr, Felix Hoevelmann, Jonathan Wylde, Natascha Schelero, Juan Sarria, Nirupam Purkayastha, Zachary Ward, Pablo Navarro Acero, and Vasileios K. Michalis
Journal of Physical Chemistry B, 2021, 125, 5, 1487–1502, DOI: 10.1021/acs.jpcb.0c08969