Phase equilibrium modeling, fluid inclusions and origin of charnockites in the Datian region of the northeastern Cathaysia Block, South China

Yang, Xiaoqiang; Li, Zilong; Sheng, Yu

doi:10.1016/j.jseaes.2016.05.024

Cited by 10 publications

(1 citation statement)

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“…Experiments showed that N 2 , NH 3 , and NH 4 + are the only stable nitrogen species in aqueous fluids of the crust and mantle, where N 2 may occur as an interstitial impurity or on Schottky defects in upper mantle minerals . The species of nitrogen in fluid phases can be incorporated into minerals and rocks in significant amounts and different ways, and participate in cycles over long time scales through the atmosphere, oceans, crust, and mantle, − so the thermodynamic calculation of fluid N 2 and relevant mixtures in a wide range of temperature and pressure is indispensable for the correct understanding of the transferring, cycle, and speciation of nitrogen in the Earth and terrestrial planets. − …”

Section: Introductionmentioning

confidence: 99%

Molecular Dynamics Simulations and a Quintic Equation of State for Nitrogen in a Wide P–T Range, with Validation of a Reference Model up to Ultrahigh P–T Conditions

Guo

Jiang

et al. 2022

J. Chem. Eng. Data

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Pressure−density−temperature data of nitrogen (N 2 ) at 589 state points are obtained by molecular dynamics simulations at 1573.15−3273.15 K and 500−3500 MPa (using NPT ensemble) or 0.2−0.5 g•cm −3 (using NVT ensemble). The results agree well with those of experiments at high temperatures and pressures, and the Helmholtz free energy model of Span et al. [J. Phys. Chem. Ref. Data 2000, 29, 1361−1433. The model of Span et al. is confirmed to be valid to at least 6000 K and 30000 MPa (or 2.0 g•cm −3 ) using the new and previous data, as well as thermodynamic analysis. Using this model as a reference, a quintic equation of state (EOS) is developed for supercritical N 2 . Compared to the reference model, the volume deviations of the EOS are within 0.21% at 273−4273 K, 0−4300 MPa, and 0−1.035 g•cm −3 . The EOS compares well with the new simulation results and previous experimental and simulated data at high pressures and temperatures. It is capable of accurate prediction of fugacity coefficient, residual enthalpy and entropy, and other properties. It can also be extrapolated to lower temperatures or higher temperatures and densities, but with lowering of accuracy.

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