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• W2028860160 abstract "A combination of ab initio molecular dynamic simulations and fully relaxed total energy calculations is used to predict that molecular CO 2 should transform to nonmolecular carbonate phases based on CO 4 tetrahedra at pressures in the range of 35 to 60 gigapascals. The simulation suggests a variety of competing phases, with a more facile transformation of the molecular phase at high temperatures. Thermodynamically, the most stable carbonate phase at high pressure is predicted to be isostructural to SiO 2 α-quartz (low quartz). A class of carbonates, involving special arrangements of CO 4 tetrahedra, is found to be more stable than all the other silica-like polymorphs." @default.
• W2028860160 created "2016-06-24" @default.
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• W2028860160 date "1999-04-30" @default.
• W2028860160 modified "2023-10-01" @default.
• W2028860160 title "Pressure-Induced Solid Carbonates from Molecular CO₂by Computer Simulation" @default.
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• W2028860160 doi "https://doi.org/10.1126/science.284.5415.788" @default.
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