Abstract
Using molecular dynamics, we demonstrated that in the mixture of carbon dioxide and ethanol (25% molar fraction) there are three pronounced regions on the p-T diagram characterized by not only high-density fluctuations but also anomalous behavior of thermodynamic parameters. The regions are interpreted as Widom deltas. The regions were identified as a result of analyzing the dependences of density, density fluctuations, isobaric thermal conductivity, and clustering of a mixture of carbon dioxide and ethanol in a wide range of pressures and temperatures. Two of the regions correspond to the Widom delta for pure supercritical carbon dioxide and ethanol, while the third region is in the immediate vicinity of the critical point of the binary mixture. The origin of these Widom deltas is a result of the large mixed linear clusters formation.
Highlights
In recent years, supercritical fluids (SCF) have become the object of close attention due to their wide applications in technological processes of purification, separation, and extraction of various substances, in such areas as biotechnology, food industry [1], propulsion systems [2], liquid-propellant rocket engines, high-pressure gas, nanoparticle and cluster production [3,4], and supercritical chromatography [5]
Using molecular dynamics, we demonstrated that in the mixture of carbon dioxide and ethanol (25% molar fraction) there are three pronounced regions on the p-T diagram characterized by high-density fluctuations and anomalous behavior of thermodynamic parameters
Two of the regions correspond to the Widom delta for pure supercritical carbon dioxide and ethanol, while the third region is in the immediate vicinity of the critical point of the binary mixture
Summary
Supercritical fluids (SCF) have become the object of close attention due to their wide applications in technological processes of purification, separation, and extraction of various substances, in such areas as biotechnology, food industry [1], propulsion systems [2], liquid-propellant rocket engines, high-pressure gas, nanoparticle and cluster production [3,4], and supercritical chromatography [5]. The regions were identified as a result of analyzing the dependences of density, density fluctuations, isobaric thermal conductivity, and clustering of a mixture of carbon dioxide and ethanol in a wide range of pressures and temperatures.
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