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Register a new userPredicting the phase behaviors of superionic water at planetary conditions
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Most water in the universe may be superionic, and its thermodynamic and transport properties are crucial for planetary science but difficult to probe experimentally or theoretically. We use machine learning and free energy methods to overcome the limitations of quantum mechanical simulations, and characterize hydrogen diffusion, superionic transitions, and phase behaviors of water at extreme conditions. We predict that a close-packed superionic phase with mixed stacking is stable over a wide temperature and pressure range, while a body-centered cubic phase is only thermodynamically stable in a small window but is kinetically favored. Our phase boundaries, which are consistent with the existing-albeit scarce-experimental observations, help resolve the fractions of insulating ice, different superionic phases, and liquid water inside of ice giants.
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The moon-forming impact and the subsequent evolution of the proto-Earth is strongly dependent on the properties of materials at the extreme conditions generated by this violent collision. We examine the high pressure behavior of MgO, one of the dominant constituents in the earths mantle, using high-precision, plate impact shock compression experiments performed on Sandia National Laboratories Z-Machine and extensive quantum simulations using Density Functional Theory (DFT) and quantum Monte Carlo (QMC). The combined data span from ambient conditions to 1.2 TPa and 42,000 K, showing solid-solid and solid-liquid phase boundaries. Furthermore our results indicate under impact that the solid and liquid phases coexist for more than 100 GPa, pushing complete melting to pressures in excess of 600 GPa. The high pressure required for complete shock melting places a lower bound on the relative velocities required for the moon forming impact.
Atom-in-jellium calculations of the Einstein frequency in condensed matter and of the equation of state were used to predict the variation of shear modulus from zero pressure to ~$10^7$ g/cm$^3$, for several elements relevant to white dwarf (WD) stars and other self-gravitating systems. This is by far the widest range reported electronic structure calculation of shear modulus, spanning from ambient through the one-component plasma to extreme relativistic conditions. The predictions were based on a relationship between Debye temperature and shear modulus which we assess to be accurate at the o(10%) level, and is the first known use of atom-in-jellium theory to calculate a shear modulus. We assessed the overall accuracy of the method by comparing with experimental measurements and more detailed electronic structure calculations at lower pressures.
Silica, water and hydrogen are known to be the major components of celestial bodies, and have significant influence on the formation and evolution of giant planets, such as Uranus and Neptune. Thus, it is of fundamental importance to investigate their states and possible reactions under the planetary conditions. Here, using advanced crystal structure searches and first-principles calculations in the Si-O-H system, we find that a silica-water compound (SiO2)2(H2O) and a silica-hydrogen compound SiO2H2 can exist under high pressures above 450 and 650 GPa, respectively. Further simulations reveal that, at high pressure and high temperature conditions corresponding to the interiors of Uranus and Neptune, these compounds exhibit superionic behavior, in which protons diffuse freely like liquid while the silicon and oxygen framework is fixed as solid. Therefore, these superionic silica-water and silica-hydrogen compounds could be regarded as important components of the deep mantle or core of giants, which also provides an alternative origin for their anomalous magnetic fields. These unexpected physical and chemical properties of the most common natural materials at high pressure offer key clues to understand some abstruse issues including demixing and erosion of the core in giant planets, and shed light on building reliable models for solar giants and exoplanets.
Methanol occupies a central role in chemical synthesis and is considered an ideal candidate for cleaner fuel storage and transportation. It can be catalyzed from water and volatile organic compounds such as carbon dioxide, thereby offering an attractive solution for reducing carbon emissions. However molecular-level experimental observations of the catalytic process are scarce, and most existing catalysts tend to rely on empirically optimized, expensive and complex nano- composite materials. This lack of molecular-level insights has precluded the development of simpler, more cost-effective alternatives. Here we show that graphite immersed in ultrapure water is able to spontaneously catalyze methanol from volatile organic compounds in ambient conditions. Using single-molecule resolution atomic force microscopy (AFM) in liquid, we directly observe the formation and evolution of methanol-water nanostructures at the surface of graphite. These molecularly ordered structures nucleate near catalytically active surface features such as atomic step edges and grow progressively as further methanol is being catalyzed. Complementary nuclear magnetic resonance analysis of the liquid confirms the formation of methanol and quantifies its concentration. We also show that electric fields significantly enhance the catalysis rate, even when as small as that induced by the natural surface potential of the silicon AFM tip. These findings could have a significant impact on the development of organic catalysts and on the function of nanoscale carbon devices.
Icy bodies may have delivered the oceans to the early Earth, yet little is known about water in the ice-dominated regions of extra-solar planet-forming disks. The Heterodyne Instrument for the Far-Infrared on-board the Herschel Space Observatory has detected emission from both spin isomers of cold water vapor from the disk around the young star TW Hydrae. This water vapor likely originates from ice-coated solids near the disk surface hinting at a water ice reservoir equivalent to several thousand Earth Oceans in mass. The waters ortho-to-para ratio falls well below that of Solar System comets, suggesting that comets contain heterogeneous ice mixtures collected across the entire solar nebula during the early stages of planetary birth.
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