15 research outputs found
Accurate simulation estimates of phase behaviour in ternary mixtures with prescribed composition
This paper describes an isobaric semi-grand canonical ensemble Monte Carlo
scheme for the accurate study of phase behaviour in ternary fluid mixtures
under the experimentally relevant conditions of prescribed pressure,
temperature and overall composition. It is shown how to tune the relative
chemical potentials of the individual components to target some requisite
overall composition and how, in regions of phase coexistence, to extract
accurate estimates for the compositions and phase fractions of individual
coexisting phases. The method is illustrated by tracking a path through the
composition space of a model ternary Lennard-Jones mixture.Comment: 6 pages, 3 figure
A highly reactive precursor in the iron sulfide system
Iron sulfur (Fe–S) phases have been implicated in the emergence of life on early Earth due to their catalytic role in the synthesis of prebiotic molecules. Similarly, Fe–S phases are currently of high interest in the development of green catalysts and energy storage. Here we report the synthesis and structure of a nanoparticulate phase (FeSnano) that is a necessary solid-phase precursor to the conventionally assumed initial precipitate in the iron sulfide system, mackinawite. The structure of FeSnano contains tetrahedral iron, which is compensated by monosulfide and polysulfide sulfur species. These together dramatically affect the stability and enhance the reactivity of FeSnano