The distillation of coal under very low pressures

AbstractWater (H2O) as one of the most abundant fluids present in Earth plays crucial role in the generation and transport of magmas in the interior. Though hydrous silicate melts have been studied extensively, the experimental data are confined to relatively low pressures and the computational results are still rare. Moreover, these studies imply large differences in the way water influences the physical properties of silicate magmas, such as density and electrical conductivity. Here, we investigate the equation of state, speciation, and transport properties of water dissolved in Mg1−xFexSiO3 and Mg2(1−x)Fe2xSiO4 melts (for x = 0 and 0.25) as well as in its bulk (pure) fluid state over the entire mantle pressure regime at 2000–4000 K using first-principles molecular dynamics. The simulation results allow us to constrain the partial molar volume of the water component in melts along with the molar volume of pure water. The predicted volume of silicate melt + water solution is negative at low pressures and becomes almost zero above 15 GPa. Consequently, the hydrous component tends to lower the melt density to similar extent over much of the mantle pressure regime irrespective of composition. Our results also show that hydrogen diffuses fast in silicate melts and enhances the melt electrical conductivity in a way that differs from electrical conduction in the bulk water. The speciation of the water component varies considerably from the bulk water structure as well. Water is dissolved in melts mostly as hydroxyls at low pressure and as –O–H–O–, –O–H–O–H– and other extended species with increasing pressure. On the other hand, the pure water behaves as a molecular fluid below 15 GPa, gradually becoming a dissociated fluid with further compression. On the basis of modeled density and conductivity results, we suggest that partial melts containing a few percent of water may be gravitationally trapped both above and below the upper mantle-transition region. Moreover, such hydrous melts can give rise to detectable electrical conductance by means of electromagnetic sounding observations.

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3-D Characterization of Global and Local Microstructural Effects on Spall Damage in Shock Loaded FCC Metals: Experimental and Modeling

Volume 9: Mechanics of Solids, Structures and Fluids ◽

10.1115/imece2013-65642 ◽

2013 ◽

Cited By ~ 3

Author(s):

A. Brown ◽

K. Krishnan ◽

L. Wayne ◽

P. Peralta ◽

S. N. Luo ◽

...

Keyword(s):

Weak Link ◽

Heat Treatments ◽

Taylor Factor ◽

Weak Links ◽

Spall Damage ◽

Heat Treated ◽

Microstructural Effects ◽

Global And Local ◽

Low Pressures

Global and local microstructural weak links for spall damage were investigated using 3-D characterization in polycrystalline (PC) and multicrystalline (MC) copper samples, respectively. All samples were shocked via flyer-target plate experiments using a laser drive at low pressures (2–6 GPa). The flyer plates measured approximately 500 μm thick and 8 mm in diameter and the target plates measured approximately 1000 μm thick and 10 mm in diameter. Electron Backscattering Diffraction (EBSD) and optical microscopy were used to determine to presence of voids and relate them to the surrounding microstructure. Statistics on the strength of grain boundaries (GBs) was conducted by analyzing PC samples and collecting the misorientation across GBs with damage present, and it was found that a misorientation range of 25–50° is favorable for damage. Statistics were also taken of copper PC samples that had undergone different heat treatments and it was found that although the 25–50° range is less dominant, it is still favorable for damage nucleation. Removal of initial plastic strain via heat treatments and an increase in Σ3 CSL boundaries, indicative of strong annealing twins, also led to an increased amount of transgranular damage. 3-D X-ray tomography data were used to investigate the shape of the voids present in untreated, as received and heat treated samples. It was found that the as received sample contained a higher amount of “disk”, or, “sheet-like” voids indicative of intergranular damage, whereas the heat treated samples had a higher fraction of spherical shaped voids, indicative of transgranular damage. MC samples were used to study microstructural weak links for spall damage because the overall grain size is much larger than the average void size, making it possible to determine which GBs nucleated damage. Simulations and experimental analysis of damage sites with large volumes indicate that high Taylor factor mismatches with respect to the crystallographic grain GB normal is the primary cause for the nucleation of damage at a GB interface and a low Taylor factor along the shock direction in either grain drives void growth perpendicular to the GB. Cases where experimental results show damage and simulation results show no damage are attributed to the presence of an intrinsic microstructural weak link, such as an incoherent twin boundary.

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Electrolyte-Assisted Hydrogen Cycling in Lithium and Sodium Alanates at Low Pressures and Temperatures

Energies ◽

10.3390/en13225868 ◽

2020 ◽

Vol 13 (22) ◽

pp. 5868

Author(s):

Jason Graetz ◽

John J. Vajo

Keyword(s):

Growth Parameters ◽

Reaction Times ◽

Hydrogen Uptake ◽

Hydrogen Desorption ◽

Reaction Rates ◽

Rate Coefficients ◽

Aluminum Hydrides ◽

Dehydrogenation Reactions ◽

Low Pressures ◽

Sodium Alanates

An investigation of electrolyte-assisted hydrogen storage reactions in complex aluminum hydrides (LiAlH4 and NaAlH4) reveals significantly reduced reaction times for hydrogen desorption and uptake in the presence of an electrolyte. LiAlH4 evolves ~7.8 wt% H2 over ~3 h in the presence of a Li-KBH4 eutectic at 130 °C compared to ~25 h for the same material without the electrolyte. Similarly, NaAlH4 exhibits 4.8 wt% H2 evolution over ~4 h in the presence of a diglyme electrolyte at 150 °C compared to 4.4 wt% in ~15 h for the same material without the electrolyte. These reduced reaction times are composed of two effects, an increase in reaction rates and a change in the reaction kinetics. While typical solid state dehydrogenation reactions exhibit kinetics with rates that continuously decrease with the extent of reaction, we find that the addition of an electrolyte results in rates that are relatively constant over the full desorption window. Fitting the kinetics to an Avrami-Erofe’ev model supports these observations. The desorption rate coefficients increase in the presence of an electrolyte, suggesting an increase in the velocities of the reactant-product interfaces. In addition, including an electrolyte increases the growth parameters, primarily for the second desorption steps, resulting in the observed relatively constant reaction rates. Similar effects occur upon hydrogen uptake in NaH/Al where the presence of an electrolyte enables hydrogenation under more practical low temperature (75 °C) and pressure (50 bar H2) conditions.

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Application of neural network molecular modeling for correlating and predicting Henry's law constants of gases in [bmim][PF6] at low pressures

Fluid Phase Equilibria ◽

10.1016/j.fluid.2012.07.009 ◽

2012 ◽

Vol 332 ◽

pp. 165-172 ◽

Cited By ~ 23

Author(s):

Mani Safamirzaei ◽

Hamid Modarress

Keyword(s):

Neural Network ◽

Molecular Modeling ◽

Henry's Law ◽

Henry’S Law ◽

Henry’S Law Constants ◽

Henry's Law Constants ◽

Low Pressures

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Radiationless processes and isotope effect in glyoxal in the presence of a weak magnetic field at low pressures

Chemical Physics ◽

10.1016/0301-0104(78)85032-0 ◽

1978 ◽

Vol 28 (1-2) ◽

pp. 1-9 ◽

Cited By ~ 19

Author(s):

H.G. Küttner ◽

H.L. Selzle ◽

E.W. Schlag

Keyword(s):

Magnetic Field ◽

Isotope Effect ◽

Weak Magnetic Field ◽

Low Pressures

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