We examine the structure of the hydrated Ti(IV) complex under both ambient and supercritical conditions using first-principles molecular dynamics. We find that an unanticipated fivefold coordination of Ti(IV) is favoured under ambient conditions, with rapid interconversions between square pyramidal and trigonal bipyramidal structures. At supercritical conditions the Ti coordination increases fr...

The retention factor is the key quantity for thermodynamic analysis of mechanism in chromatographic experiments. In this work, we measure factors moderately polar solutes on four silica-based porous matrices as stationary phases by supercritical fluid chromatography. Elution only possible with binary mixtures carbon dioxide (sc-CO2) and modifier (methanol) due to low polarity pure sc-CO2. addit...

We have used Gibbs ensemble and histogram-reweighting Monte Carlo techniques to obtain the phase behavior of water and aqueous mixtures at high pressures. These calculations are relevant for the design of high-pressure separation processes, such as supercritical fluid extraction and supercritical water oxidation. In particular, we have obtained the phase behavior of several simple point charge ...

-Deterioration in heat transfer at supercritical water cooling in a vertical pipe is numerically analyzed. The calculation is based on a parabolic solver for steady-state equations in r-z two dimensions, a Ice model for turbulence and a steam table library for physical properties of supercritical water. Calculation results agree with the experimental data of Yamagata et al. It is found that hea...

The effect of post-treatment upon the H₂O adsorption performance of biomass-based carbons was studied under post-combustion CO₂ capture conditions. Oxygen surface functionalities were partially replaced through heat treatment, acid washing, and wet impregnation with amines. The surface chemistry of the final carbon is strongly affected by the type of post-treatment: acid treatment introduces a ...

The rearrangement of alpha- and beta-pinene was studied under microwave irradiation in near-critical water and supercritical lower aliphatic alcohols, with the aim of identifying the pathway of alpha- and beta-pinene isomerization. Generally, two pathways occur, pyrolysis on the one and acidolysis on the other hand, whereby acidolysis is predominant in the case of near-critical water and the se...

Robust and highly effective Fe-substituted and non-substituted La-Hexaaluminate methane combustion catalysts have been prepared via coprecipitation in "water-pools" of Water/Oil microemulsions with dual nonionic surfactants, followed by ethanol supercritical drying and post-annealing.