In collaboration with Clariant Oil Services, Clariant Produkte (Deutschland) and the Centre for Research & Technology Hellas (CERTH), researchers from Nextmol have published the paper “Size dependence of the dissociation process of spherical hydrate particles via microsecond molecular dynamics simulations” in the journal Physical Chemistry Chemical Physics (PCCP) of the Royal Society of Chemistry.
The paper, published as a Communication, investigates the dissociation process of spherical sII mixed methane–propane hydrate particles in liquid hydrocarbon via microsecond-long molecular dynamics simulations. A strong dependence of the melting temperature on the particle size has been found. Furthermore, analysis in the context of the Gibbs–Thomson effect has provided new insights into the fundamental properties of gas hydrates, such as the estimation of the melting temperature of a flat hydrate surface (bulk hydrate), the calculation of the surface tension between hydrate and hydrocarbon, and the determination of the minimal size of stable hydrate particles at a given temperature and pressure. These results provide an important guideline for future studies on gas hydrates.
The paper has been extremely well received and selected by the journal editors as a 2021 HOT PCCP article.
Size dependence of the dissociation process of spherical hydrate particles via microsecond molecular dynamics simulations
Stephan Mohr, Remi Petuya, Jonathan Wylde, Juan Sarria, Nirupam Purkayastha, Zachary Ward, Scot Bodnar and Ioannis N. Tsimpanogiannis
Physical Chemistry Chemical Physics, 2021, 23, 11180, DOI: 10.1039/d1cp01223a