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A comparative study on pressure-induced structural transformations in a basaltic glass and melt from Ab initio molecular dynamics calculations
Glasses are often used as models for understanding the corresponding liquid melts because they are generally assumed to share similar short and...
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Montmorillonite as an Anti-Tuberculosis Rifampicin Drug Carrier: DFT and Experimental Study
A hybrid of montmorillonite (Mnt) and rifampicin (RIF) was synthesized and the structure and stability of the drug carrier system clarified. Density...
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The role of hydrogen bonds in hydrous minerals stable at lower mantle pressure conditions
Over the past few decades, hydrous minerals were thought to be absent in the lower mantle, due to their instability at high-pressure conditions....
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Ab initio compressibility of metastable low albite: revealing a lambda-type singularity at pressures of the Earth’s upper mantle
The elastic behavior of low albite is investigated ab initio under hydrostatic pressure up to 16 GPa. Our calculations complement and extend previous...
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Nuclear volume effects in kinetic isotope fractionation: A case study of mercury oxidation by chlorine species
It is well-known that the equilibrium isotope fractionation of mercury (Hg) includes classical mass-dependent fractionations (MDFs) and nuclear...
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Predicting HP-HT Earth and Planetary Materials
This chapter highlights the power and usefulness of atomistic computer simulations in the field of mineralogy, with particular emphasis on their...
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Phase transitions and compressibility of alkali-bearing double carbonates at high pressures: a first-principles calculations study
Here, we investigated high-pressure behaviors of four end-members of K-Na-Ca-Mg alkali-bearing double carbonates (K 2 Mg(CO 3 ) 2 , K 2 Ca(CO 3 ) 2 , Na 2 Mg(CO 3 ) 2 ,...
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Calorimetric Experiments and Thermodynamic Calculation of High-Pressure Phase Relations
In this chapter, we first discuss calorimetric measurements of enthalpyEnthalpy, entropy and heat capacityHeat capacity of high-pressure phases. In...
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Analysis of Viscous Mechanism of Heavy Oil Based on Density Functional Theory (DFT)
Density functional theory (DFT) in quantum mechanics is widely used in the calculation of interaction energy between molecules due to its high...
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Redox-dependent Ti stable isotope fractionation on the Moon: implications for current lunar magma ocean models
In terrestrial magmas titanium is predominantly tetravalent (Ti 4+ ), in contrast, lunar magmas are more reduced (IW-1) and hence approximately 10% of...
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Influence of Sc, Y, Ti, Zr, Hf, V, Nb, and Ta on Structural and Mechanical Properties of Cr-Al-N Coatings
The demand for cutting tools drives the quest for advanced hard coatings, emphasizing hardness, thermal stability, toughness, tribological...
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Primordial helium extracted from the Earth’s core through magnesium oxide exsolution
Helium is considered a key tracer for processes in Earth’s deep interior as the core is thought to be a reservoir for the primordial isotope 3 He....
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Crystals
The treatment of natural crystals cannot be very comprehensive, for obvious reasons, and I limit myself to some rock-forming minerals and to some...
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Aqueous Solutions
The importance of aqueous solutions in geochemistry may be appreciated if we recall that two-thirds of our planet is covered by water and that waters...
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Observational evidence for Criegee intermediate oligomerization reactions relevant to aerosol formation in the troposphere
Criegee intermediates are reactive intermediates that are implicated in transforming the composition of Earth’s troposphere and in the formation of...
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Isotope Fractionation and the Pressure Effect on 18O/16O in Kyanite-Sillimanite-Andalusite Polymorphs (Al2SiO5): Ab-Initio Modelling
AbstractThe β-factor dependences on temperature upon 18 O/ 16 O substitution have been originally deduced in andalusite, sillimanite and kyanite...
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Atmospheric Gases
The atmosphere appeared very early on Earth. Its mean age is in fact 4.4 Ga, according to Argon and Xenon isotope dating (Fegley et al., 1986; and...
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Silicate Melts
We have already seen that, like other fused salts, silicate melts too are ionic liquids (Sect. 16.3.4...