Revisiting the Liu−Silva−Macedo Model for Tracer Diffusion Coefficients of Supercritical, Liquid, and Gaseous Systems

Abstract

This work comprises two main purposes: to present the largest database of tracer diffusion coefficients ever published, comprehending 5279 experimental points and 296 binary systems, and provide the necessary Lennard-Jones diameter and energy, and the interaction parameter of the Liu−Silva−Macedo correlation (TLSMd), since it affords reliable and very good results for all systems studied (the global deviation found was 3.89%). For comparison, the well-known equations of Dymond−Hildebrand−Batschinsky, Zhu and co-workers, and Tyn−Calus have been adopted.

Molecular dynamics simulation of diffusion coefficients and structural properties of ketones in supercritical CO2 at infinite dilution

“…Therefore, infinite dilution or tracer diffusion coefficients, , have been investigated for decades through experimental measurement [7][8][9][10][11], phenomenological modeling [9,[12][13][14][15][16][17][18][19], and molecular dynamics (MD) simulations [12,14,[20][21]. For measuring diffusion coefficients of solutes in supercritical carbon dioxide (SC-CO 2 ), the most adopted techniques are the geometric and chromatographic methods [9,11,22] despite the inherent technical difficulties and equipment costs associated to the last one [22].…”

Effect of chain flexibility on master curve behavior for diffusion coefficient

“…[9][10][11][12][13][14][15] Many of these focus on the analysis of experiments over a range of both temperature and pressure with the goal of collapsing the data onto a single D*(η) curve. Reference 16 provides an excellent review.…”

Accurate hydrodynamic models for the prediction of tracer diffusivities in supercritical carbon dioxide

“…(2) and (5) combined with Eq. (13) -were fitted to the experimental diffusivities of database (Section 4), but specific constants were additionally optimized for n-alkanes since most equations generally fail to describe this group of molecules [38,51,77,78]. The resulting parameters are compiled in Table 1.…”