The nakhlite Martian meteorites contain alteration mineral assemblages, which reveal detailed information about their formation conditions; Thermochemical modeling allows the assessment of factors not observable in the rocks, such as temperature and fluid chemistry at the time of mineral formation. Combining observation and thermochemical modeling leads to the conclusion that ~4 g CO2 are seque...

Predictive modeling of reaction equilibria presents one of the grand challenges in the field of molecular simulation. Difficulties in the study of such systems arise from the need (i) to accurately model both strong, short-ranged interactions leading to the formation of chemical bonds and weak interactions arising from the environment, and (ii) to sample the range of time scales involving frequ...

Prediction of laminar-turbulent transition is a key factor in the design of the heat shield of vehicles (re-)entering a planetary atmosphere. To investigate the transition by means of numerical simulation, accurate and efficient computational methods are necessary. Here, the compressible Navier–Stokes equations are solved for a gas where properties such as specific heat, thermal conductivity, v...

An ab initio study of the stability, spectroscopic properties, and isomeric equilibrium of the hydrogen-bonded HCN...H2O and H2O...HCN isomers is presented. Density functional theory and perturbative second-order MP2 and coupled-cluster CCSD(T) calculations were carried out and binding energies obtained with correlation-consistent basis sets including extrapolation to the infinity basis set lev...

Electron microprobe measurements of olivine and metal in about 85 percent of the known pallasites were made. The olivines are unzoned, and coexisting crystals within most pallasites have identical compositions. This indicates a high degree of internal equilibrium. Relative to terrestrial olivines, pallasitic olivines are depleted in Ni. Thermochemical calculations demonstrate that the low Ni co...

Thermochemical reactions are under investigation for a wide variety of applications. However, the system two coupled gas-solid exchanging both thermal energy and gas solely with each other has not been investigated yet. This approach allows realizing compact thermochemical unit reservoirs at different pressure levels approximately same temperature. In this work, such is fundamentally analyzed i...

Potassium carbonate (K2CO3) is a promising thermochemical heat storage material (TCM). However, it suffers from hysteresis between (de)hydration temperatures and poor reaction kinetics close to equilibrium conditions. Both aspects are caused by nucleation barrier low ionic mobility equilibrium. This study investigates the impact of caesium fluoride (CsF) incorporated through recrystallisation o...

In this paper a review of solar thermo-chemical reactors for hydrogen production from water is presented. Keywords— Thermochemical, Water, Solar, Hydrogen, Reactor

In this paper, the evolution in thermochemical behaviours of hospital plastic wastes and changes in chemical composition and characteristics of pyrolysis liquid products have been investigated by using different fixed bed reactor scales. The main objective is to identify the critical technical parameters enabling thermochemical process adaptation in function of raw materials chemical structure,...