T–P Phase Diagram of Nitrogen at High Pressures

Organic contaminants and atmospheric nitrogen at the graphene–water interface: a simulation study

“…By increasing the concentration in the N 2 phase to 1.3 g mL −1 , we were able to observe an apparently stable aggregate; however, the associated pressure was quite extreme (2.4 GPa) and lay in solid regions of the phase diagrams for N 2 (ref. 38 ) and the SPC/E water 39 model (although both phases remained metastably fluid during the simulation). It is not clear whether the N 2 model and SPC/E water model yield correct behavior for the aqueous solubility of N 2 under such conditions.…”

“…43 The experimental values vary among sources; 37 we chose what appeared to consensus values. For C10-C16 alkanes, DA sim ads/mono was the average adsorbate-adsorbate energy per molecule in coarse-grained monolayers in GCMC calculations, while, for all other molecules, it was calculated from the spatial distribution of molecules in adsorbed aggregates in atomistic simulations The ambient nitrogen concentration at which the dense N 2 phase at the graphene-water interface becomes stable requires a pressure within a solid region of the N 2 phase diagram; 38 hence, the adsorbed N 2 aggregate phase may not be in thermodynamic equilibrium at room temperature under any attainable conditions. b NC: not-computed.…”

“…aThe ambient nitrogen concentration at which the dense N 2 phase at the graphene–water interface becomes stable requires a pressure within a solid region of the N 2 phase diagram; 38 hence, the adsorbed N 2 aggregate phase may not be in thermodynamic equilibrium at room temperature under any attainable conditions.bNC: not-computed. No model was developed for grand canonical Monte Carlo simulations.cN/A: not applicable.…”